ID: ALA3526952

Max Phase: Preclinical

Molecular Formula: C20H26O2

Molecular Weight: 298.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C[C@@H]2[C@H](CC[C@]3(C)C(O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12

Standard InChI:  InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16,18,22H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,18?,19+,20-/m0/s1

Standard InChI Key:  NFDPYPMRHKQTDM-IMAGCOIZSA-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: 298.43

Molecular Weight (Monoisotopic): 298.1933

AlogP: 3.82

#Rotatable Bonds: 0

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: 3.30

CX LogD: 3.30

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: 2.69

References

1. Kamdem LK, Flockhart DA, Desta Z..  (2011)  In vitro cytochrome P450-mediated metabolism of exemestane.,  39  (1): [PMID:20876785] [10.1124/dmd.110.032276]

Source

Source(1):

• Scientific Literature