ID: ALA1388952

Max Phase: Preclinical

Molecular Formula: C24H36O3

Molecular Weight: 372.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C)C1CCC2[C@]1(C)CCC(=O)O1

Standard InChI:  InChI=1S/C24H36O3/c1-22-11-8-16(25)14-15(22)4-5-17-18-6-7-20(23(18,2)12-9-19(17)22)24(3)13-10-21(26)27-24/h4,16-20,25H,5-14H2,1-3H3/t16-,17?,18?,19?,20?,22-,23-,24-/m0/s1

Standard InChI Key:  KYUZKRJIOGSDGT-VJDCQWIBSA-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: 372.55

Molecular Weight (Monoisotopic): 372.2664

AlogP: 5.02

#Rotatable Bonds: 1

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 0

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: 3.00

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays