ID: ALA234016

Max Phase: Preclinical

Molecular Formula: C18H22O2

Molecular Weight: 270.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(-c2ccc(C(C)(C)CO)cc2O)c1

Standard InChI:  InChI=1S/C18H22O2/c1-12-7-13(2)9-14(8-12)16-6-5-15(10-17(16)20)18(3,4)11-19/h5-10,19-20H,11H2,1-4H3

Standard InChI Key:  MSSSTARAYFRCHI-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: 270.37

Molecular Weight (Monoisotopic): 270.1620

AlogP: 3.95

#Rotatable Bonds: 3

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.67

CX Basic pKa:

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.02

References

1. Worm K, Zhou QJ, Stabley GJ, DeHaven RN, Dolle RE..  (2007)  Biaryl cannabinoid mimetics--synthesis and structure-activity relationship.,  17  (13): [PMID:17507224] [10.1016/j.bmcl.2007.04.059]

Source

Source(1):

• Scientific Literature