ID: ALA153673

Max Phase: Preclinical

Molecular Formula: C21H30O3

Molecular Weight: 330.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@H](O)C(C)=CC21

Standard InChI:  InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15?,16-,17+/m1/s1

Standard InChI Key:  INKUWBOHCFHXTJ-FGJGXXMFSA-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: 330.47

Molecular Weight (Monoisotopic): 330.2195

AlogP: 4.71

#Rotatable Bonds: 4

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.34

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: 2.29

References

1. Consroe P, Martin AR, Fish BS..  (1982)  Use of a potential rabbit model for structure--behavioral activity studies of cannabinoids.,  25  (5): [PMID:7086846] [10.1021/jm00347a021]

2. Consroe P, Martin AR, Fish BS..  (1982)  Use of a potential rabbit model for structure--behavioral activity studies of cannabinoids.,  25  (5): [PMID:7086846] [10.1021/jm00347a021]

Source

Source(1):

• Scientific Literature