ID: ALA379949

Max Phase: Preclinical

Molecular Formula: C20H32O2

Molecular Weight: 304.47

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H32O2/c1-12(21)16-4-5-17-15-11-13-10-14(22)6-8-19(13,2)18(15)7-9-20(16,17)3/h13-18,22H,4-11H2,1-3H3/t13-,14-,15+,16-,17+,18+,19+,20-/m1/s1

Standard InChI Key:  VTJZXDUZVSBJPR-KXVWIRPWSA-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: 304.47

Molecular Weight (Monoisotopic): 304.2402

AlogP: 4.21

#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: 3.54

CX LogD: 3.54

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: 2.32

References

1. Suñol C, García DA, Bujons J, Kristofíková Z, Matyás L, Babot Z, Kasal A..  (2006)  Activity of B-nor analogues of neurosteroids on the GABA(A) receptor in primary neuronal cultures.,  49  (11): [PMID:16722640] [10.1021/jm060002f]

Source

Source(1):

• Scientific Literature