ID: ALA3355302

Max Phase: Preclinical

Molecular Formula: C21H31NO2

Molecular Weight: 329.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/C(C)=C\CNC(=O)Oc1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C21H31NO2/c1-16(2)8-7-9-17(3)14-15-22-20(23)24-19-12-10-18(11-13-19)21(4,5)6/h8,10-14H,7,9,15H2,1-6H3,(H,22,23)/b17-14-

Standard InChI Key:  TYRMKVOQKALZJB-VKAVYKQESA-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: 329.48

Molecular Weight (Monoisotopic): 329.2355

AlogP: 5.77

#Rotatable Bonds: 6

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.67

Np Likeness Score: 0.50

References

1. Ortar G, Schiano Moriello A, Morera E, Nalli M, Di Marzo V, De Petrocellis L..  (2014)  Effect of acyclic monoterpene alcohols and their derivatives on TRP channels.,  24  (23): [PMID:25455494] [10.1016/j.bmcl.2014.10.012]

Source

Source(1):

• Scientific Literature