ID: ALA3391761

Max Phase: Preclinical

Molecular Formula: C19H32O3

Molecular Weight: 308.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H32O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h11-17,20-22H,3-10H2,1-2H3/t11-,12+,13+,14-,15-,16-,17+,18-,19-/m0/s1

Standard InChI Key:  CXGDRQWRJUSSAR-LFYDQECSSA-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: 308.46

Molecular Weight (Monoisotopic): 308.2351

AlogP: 2.72

#Rotatable Bonds: 0

Polar Surface Area: 60.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.62

CX Basic pKa:

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 0

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: 2.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays