ID: ALA2430783

Max Phase: Preclinical

Molecular Formula: C21H30O3

Molecular Weight: 330.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C21H30O3/c1-13(22)24-15-6-10-21(3)14(11-15)12-18(23)19-16-5-4-8-20(16,2)9-7-17(19)21/h12,15-17,19H,4-11H2,1-3H3/t15-,16-,17-,19-,20-,21-/m0/s1

Standard InChI Key:  SDCOFNKFMXLZIF-RYMRXWPBSA-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: 330.47

Molecular Weight (Monoisotopic): 330.2195

AlogP: 4.45

#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: 3.91

CX LogD: 3.91

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 2.58

References

1. Yao J, Ye W, Liu J, Liu J, Wang C.  (2013)  Synthesis and cytotoxicity of (3)-3-acetyloxy-5(6)-androsten-7-one oxime and 3,5(6)-androstadien-7-one oxime,  [10.1007/s00044-013-0788-9]

Source

Source(1):

• Scientific Literature