ID: ALA4170268

Max Phase: Preclinical

Molecular Formula: C19H22O2

Molecular Weight: 282.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2

Standard InChI:  InChI=1S/C19H22O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h7-11,20H,5-6H2,1-4H3

Standard InChI Key:  SVTKBAIRFMXQQF-UHFFFAOYSA-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: 282.38

Molecular Weight (Monoisotopic): 282.1620

AlogP: 4.95

#Rotatable Bonds: 2

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.32

CX Basic pKa:

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: 1.14

References

1. Pollastro F, Caprioglio D, Marotta P, Moriello AS, De Petrocellis L, Taglialatela-Scafati O, Appendino G..  (2018)  Iodine-Promoted Aromatization of p-Menthane-Type Phytocannabinoids.,  81  (3): [PMID:29240420] [10.1021/acs.jnatprod.7b00946]

2. Sampson PB..  (2021)  Phytocannabinoid Pharmacology: Medicinal Properties of Cannabis sativa Constituents Aside from the "Big Two".,  84  (1.0): [PMID:33356248] [10.1021/acs.jnatprod.0c00965]

Source

Source(1):

• Scientific Literature