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Showing NP-Card for 3a,7a-Dihydroxycoprostanic acid (NP0334071)

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Record Information
Version2.0
Created at2024-09-09 22:03:28 UTC
Updated at2024-09-09 22:03:28 UTC
NP-MRD IDNP0334071
Secondary Accession NumbersNone
Natural Product Identification
Common Name3a,7a-Dihydroxycoprostanic acid
Description3A,7a-Dihydroxycoprostanic acid is a bile acid excreted in small amounts in the urine of healthy subjects (PMID 864325 ) 3a,7a-Dihydroxycoprostanic acid is the precursor to chenodeoxycholic acid A bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. Bile acids are physiological detergents that facilitate excretion, absorption, and transport of fats and sterols in the intestine and liver. Bile acids are also steroidal amphipathic molecules derived from the catabolism of cholesterol. They modulate bile flow and lipid secretion, are essential for the absorption of dietary fats and vitamins, and have been implicated in the regulation of all the key enzymes involved in cholesterol homeostasis. Bile acids recirculate through the liver, bile ducts, small intestine and portal vein to form an enterohepatic circuit. They exist as anions at physiological pH and, consequently, require a carrier for transport across the membranes of the enterohepatic tissues. The unique detergent properties of bile acids are essential for the digestion and intestinal absorption of hydrophobic nutrients. Bile acids have potent toxic properties (e.G., Membrane disruption) and there are a plethora of mechanisms to limit their accumulation in blood and tissues. [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334071 (3a,7a-Dihydroxycoprostanic acid)


  Mrv2104 05252300352D          

 40 43  0  0  1  0            999 V2000
    3.2755    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    3.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1334    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    3.5106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2275    4.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2553    2.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1934    3.9522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1037    2.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4483    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    4.1237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8073    3.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0345    4.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    5.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2 17  1  0  0  0  0
 26  3  1  6  0  0  0
 27  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 16  6  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 19 10  1  0  0  0  0
 11 13  1  0  0  0  0
 22 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 18 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 32  1  1  0  0  0
 20 16  1  1  0  0  0
 17 33  1  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  1  0  0  0
 26 18  1  0  0  0  0
 19 35  1  1  0  0  0
 19 28  1  0  0  0  0
 20 36  1  6  0  0  0
 20 27  1  0  0  0  0
 21 37  1  6  0  0  0
 21 24  1  0  0  0  0
 27 21  1  0  0  0  0
 22 38  1  6  0  0  0
 22 24  1  0  0  0  0
 26 22  1  0  0  0  0
 23 39  1  1  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
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3D MOL for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

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3D SDF for NP0334071 (3a,7a-Dihydroxycoprostanic acid)

  Mrv2104 05252300352D          

 40 43  0  0  1  0            999 V2000
    3.2755    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    4.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6678    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524    4.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107    2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    3.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1334    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    3.5106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2275    4.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5610    3.2736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2553    2.9961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1934    3.9522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1037    2.5545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4483    3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    3.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    4.1237    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8073    3.6091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0345    4.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5623    3.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8478    2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    4.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7177    2.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    5.2514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.8243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0004    3.7807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    3.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    2.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  0  0  0  0
  2 17  1  0  0  0  0
 26  3  1  6  0  0  0
 27  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 16  6  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 10 12  1  0  0  0  0
 19 10  1  0  0  0  0
 11 13  1  0  0  0  0
 22 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 18 15  1  0  0  0  0
 23 15  1  0  0  0  0
 16 32  1  1  0  0  0
 20 16  1  1  0  0  0
 17 33  1  0  0  0  0
 17 25  1  0  0  0  0
 18 34  1  1  0  0  0
 26 18  1  0  0  0  0
 19 35  1  1  0  0  0
 19 28  1  0  0  0  0
 20 36  1  6  0  0  0
 20 27  1  0  0  0  0
 21 37  1  6  0  0  0
 21 24  1  0  0  0  0
 27 21  1  0  0  0  0
 22 38  1  6  0  0  0
 22 24  1  0  0  0  0
 26 22  1  0  0  0  0
 23 39  1  1  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 40  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24?,26-,27+/m1/s1

> <INCHI_KEY>
ITZYGDKGRKKBSN-WOUZZCAPSA-N

> <FORMULA>
C27H46O4

> <MOLECULAR_WEIGHT>
434.661

> <EXACT_MASS>
434.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
51.986290077441346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid

> <JCHEM_LOGP>
5.145429132000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296339908541825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.82892261028387

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356619176938755

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
123.05029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334071 (3a,7a-Dihydroxycoprostanic acid)
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PDB for NP0334071 (3a,7a-Dihydroxycoprostanic acid)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       6.114   8.421   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.449   8.421   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.115   8.842   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.518   7.768   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.782   6.881   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.448   6.111   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.115   6.111   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   4.579   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.113   4.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.128   9.482   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.391   8.522   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.621   9.162   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.898   8.202   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.682   6.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.700   5.089   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.114   6.881   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.449   6.881   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.176   6.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.158   8.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.781   6.111   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.343   5.593   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.361   7.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.194   4.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.837   5.913   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.783   6.111   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.145   7.698   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.374   6.737   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.664   8.658   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.282   3.304   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.116   6.881   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.783   4.571   0.000  0.00  0.00           O+0
HETATM   32  H   UNK     0       7.448   7.651   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0      10.115   7.651   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.206   5.409   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.634   9.803   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.072   5.272   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.867   7.057   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.669   6.233   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.224   3.624   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.313   4.448   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5    6    7                                                       
CONECT    6    5   16                                                       
CONECT    7    5   17                                                       
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   12   19                                                       
CONECT   11   13   22                                                       
CONECT   12   10   26                                                       
CONECT   13   11   27                                                       
CONECT   14   18   19                                                       
CONECT   15   18   23                                                       
CONECT   16    1    6   32   20                                             
CONECT   17    2    7   33   25                                             
CONECT   18   14   15   34   26                                             
CONECT   19   10   14   35   28                                             
CONECT   20    8   16   36   27                                             
CONECT   21    9   37   24   27                                             
CONECT   22   11   38   24   26                                             
CONECT   23   15   39   24   29                                             
CONECT   24   21   22   23   40                                             
CONECT   25   17   30   31                                                  
CONECT   26    3   12   18   22                                             
CONECT   27    4   13   20   21                                             
CONECT   28   19                                                            
CONECT   29   23                                                            
CONECT   30   25                                                            
CONECT   31   25                                                            
CONECT   32   16                                                            
CONECT   33   17                                                            
CONECT   34   18                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   23                                                            
CONECT   40   24                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0334071 (3a,7a-Dihydroxycoprostanic acid)
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SMILES for NP0334071 (3a,7a-Dihydroxycoprostanic acid)
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C(O)=O
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INCHI for NP0334071 (3a,7a-Dihydroxycoprostanic acid)
InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24?,26-,27+/m1/s1
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SynonymsNot Available
Chemical FormulaC27H46O4
Average Mass434.6610 Da
Monoisotopic Mass434.33961 Da
IUPAC Name(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid
Traditional Name(6R)-6-[(1R,3aS,4R,5aS,7R,9aR,9bS,11aS)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2-methylheptanoic acid
CAS Registry NumberNot Available
SMILES
[H]C(C)(CCC[C@@]([H])(C)[C@@]1([H])CC[C@@]2([H])C3([H])[C@]([H])(O)C[C@]4([H])C[C@]([H])(O)CC[C@@]4(C)[C@@]3([H])CC[C@@]12C)C(O)=O
InChI Identifier
InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24?,26-,27+/m1/s1
InChI KeyITZYGDKGRKKBSN-WOUZZCAPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.15ChemAxon
pKa (Strongest Acidic)4.83ChemAxon
pKa (Strongest Basic)-0.54ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity123.05 m³·mol⁻¹ChemAxon
Polarizability51.99 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Alme B, Bremmelgaard A, Sjovall J, Thomassen P: Analysis of metabolic profiles of bile acids in urine using a lipophilic anion exchanger and computerized gas-liquid chromatorgaphy-mass spectrometry. J Lipid Res. 1977 May;18(3):339-62. [PubMed:864325  ]