ID: ALA3250325

Max Phase: Preclinical

Molecular Formula: C22H34O3

Molecular Weight: 346.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H34O3/c1-13-11-15-12-16(24)7-9-21(15,3)18-8-10-22(4)17(20(13)18)5-6-19(22)25-14(2)23/h13,15,17-20H,5-12H2,1-4H3/t13-,15-,17-,18-,19-,20-,21-,22-/m0/s1

Standard InChI Key:  LLEADQQVTIBBHB-FVFBOZGUSA-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: 346.51

Molecular Weight (Monoisotopic): 346.2508

AlogP: 4.78

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.14

CX LogD: 4.14

Aromatic Rings: 0

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: 2.38

References

1. Chiu WH, Wolff ME..  (1979)  Syntheses and biological activities of 7 beta-methyl steroids.,  22  (10): [PMID:513073] [10.1021/jm00196a020]

Source

Source(1):

• Scientific Literature