ID: ALA1908038

Max Phase: Preclinical

Molecular Formula: C20H32O3

Molecular Weight: 320.47

Molecule Type: Small molecule

Representations

Synonyms (1): 5Beta-Etiocholanic Acid
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)O)CC[C@@H]12

Standard InChI:  InChI=1S/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14-,15-,16-,17+,19-,20-/m0/s1

Standard InChI Key:  KAYYIYDHRSEWHR-OWAZHJKWSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 320.47

Molecular Weight (Monoisotopic): 320.2351

AlogP: 4.09

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.81

CX Basic pKa:

CX LogP: 3.66

CX LogD: 1.11

Aromatic Rings: 0

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: 2.17

References

1. Tukey RH, Strassburg CP..  (2000)  Human UDP-glucuronosyltransferases: metabolism, expression, and disease.,  40  (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581]

Source

Source(1):

• Scientific Literature