2-methyl-2-(4-methyl-4-p-tolylpentyl)-7-pentylchroman-5-ol

ID: ALA4241477

Chembl Id: CHEMBL4241477

PubChem CID: 145983507

Max Phase: Preclinical

Molecular Formula: C28H40O2

Molecular Weight: 408.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1cc(O)c2c(c1)OC(C)(CCCC(C)(C)c1ccc(C)cc1)CC2

Standard InChI:  InChI=1S/C28H40O2/c1-6-7-8-10-22-19-25(29)24-15-18-28(5,30-26(24)20-22)17-9-16-27(3,4)23-13-11-21(2)12-14-23/h11-14,19-20,29H,6-10,15-18H2,1-5H3

Standard InChI Key:  HVACNJHBAXOENX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4241477

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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

Calculated Properties

Molecular Weight: 408.63

Molecular Weight (Monoisotopic): 408.3028

AlogP: 7.67

#Rotatable Bonds: 9

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.89

CX Basic pKa: ┄

CX LogP: 9.08

CX LogD: 9.07

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: 1.02

References

1. Lopatriello A, Caprioglio D, Minassi A, Schiano Moriello A, Formisano C, De Petrocellis L, Appendino G, Taglialatela-Scafati O..  (2018)  Iodine-mediated cyclization of cannabigerol (CBG) expands the cannabinoid biological and chemical space.,  26  (15): [PMID:30077611] [10.1016/j.bmc.2018.07.044]

Source

Source(1):

• Scientific Literature