ID: ALA3138408

Max Phase: Preclinical

Molecular Formula: C22H36O2

Molecular Weight: 332.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](C)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C22H36O2/c1-13-11-15-12-16(24)7-9-21(15,3)19-8-10-22(4)17(14(2)23)5-6-18(22)20(13)19/h13,15-20,24H,5-12H2,1-4H3/t13-,15+,16+,17+,18-,19-,20-,21-,22+/m0/s1

Standard InChI Key:  ZNJOGRHLYABXHD-VICGQGKKSA-N

Molecule Features

Natural Product: No

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: 332.53

Molecular Weight (Monoisotopic): 332.2715

AlogP: 4.84

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: 2.26

References

1. Zeng CM, Manion BD, Benz A, Evers AS, Zorumski CF, Mennerick S, Covey DF..  (2005)  Neurosteroid analogues. 10. The effect of methyl group substitution at the C-6 and C-7 positions on the GABA modulatory and anesthetic actions of (3alpha,5alpha)- and (3alpha,5beta)-3-hydroxypregnan-20-one.,  48  (8): [PMID:15828844] [10.1021/jm049027+]

Source

Source(1):

• Scientific Literature