ID: ALA4852023

Max Phase: Preclinical

Molecular Formula: C20H30O

Molecular Weight: 286.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1cc(O)c2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C

Standard InChI:  InChI=1S/C20H30O/c1-13(2)15-11-14-7-8-17-19(3,4)9-6-10-20(17,5)18(14)16(21)12-15/h11-13,17,21H,6-10H2,1-5H3/t17-,20-/m0/s1

Standard InChI Key:  GSLXKQMXLRRHAM-PXNSSMCTSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 286.46

Molecular Weight (Monoisotopic): 286.2297

AlogP: 5.55

#Rotatable Bonds: 1

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: 10.73

CX Basic pKa:

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: 2.13

References

1. Chawengrum P, Boonsombat J, Mahidol C, Eurtivong C, Kittakoop P, Thongnest S, Ruchirawat S..  (2021)  Diterpenoids with Aromatase Inhibitory Activity from the Rhizomes of Kaempferia elegans.,  84  (6.0): [PMID:34110821] [10.1021/acs.jnatprod.0c01292]

Source

Source(1):

• Scientific Literature