ID: ALA3121735

Max Phase: Preclinical

Molecular Formula: C15H20O

Molecular Weight: 216.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)c1ccc2c(c1)C(C)(C)CC2(C)C

Standard InChI:  InChI=1S/C15H20O/c1-10(16)11-6-7-12-13(8-11)15(4,5)9-14(12,2)3/h6-8H,9H2,1-5H3

Standard InChI Key:  XBCVARFSRWLPOC-UHFFFAOYSA-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: 216.32

Molecular Weight (Monoisotopic): 216.1514

AlogP: 3.85

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: 0.41

References

1. Toyama H, Nakamura M, Nakamura M, Matsumoto Y, Nakagomi M, Hashimoto Y..  (2014)  Development of novel silicon-containing inverse agonists of retinoic acid receptor-related orphan receptors.,  22  (6): [PMID:24559867] [10.1016/j.bmc.2014.01.023]

Source

Source(1):

• Scientific Literature