ID: ALA376840

Max Phase: Preclinical

Molecular Formula: C21H30O

Molecular Weight: 298.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CCC[C@]2(C)[C@@H]([C@@H](O)c3ccccc3)[C@H]3CC[C@@H]2[C@H]31

Standard InChI:  InChI=1S/C21H30O/c1-20(2)12-7-13-21(3)16-11-10-15(17(16)20)18(21)19(22)14-8-5-4-6-9-14/h4-6,8-9,15-19,22H,7,10-13H2,1-3H3/t15-,16+,17-,18+,19-,21-/m0/s1

Standard InChI Key:  FGZVLGOUUPQOAB-SIFVSHMBSA-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: 298.47

Molecular Weight (Monoisotopic): 298.2297

AlogP: 5.21

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: 1.78

References

1. Bichlmaier I, Kurkela M, Joshi T, Siiskonen A, Rüffer T, Lang H, Suchanova B, Vahermo M, Finel M, Yli-Kauhaluoma J..  (2007)  Isoform-selective inhibition of the human UDP-glucuronosyltransferase 2B7 by isolongifolol derivatives.,  50  (11): [PMID:17474732] [10.1021/jm061204e]

Source

Source(1):

• Scientific Literature