ID: ALA4852739

Max Phase: Preclinical

Molecular Formula: C20H30O4

Molecular Weight: 334.46

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1cc2c(c(O)c1O)C[C@@]1(O)[C@@H](O)CCC(C)(C)[C@@H]1CC2

Standard InChI:  InChI=1S/C20H30O4/c1-11(2)13-9-12-5-6-15-19(3,4)8-7-16(21)20(15,24)10-14(12)18(23)17(13)22/h9,11,15-16,21-24H,5-8,10H2,1-4H3/t15-,16-,20-/m0/s1

Standard InChI Key:  JAZOYNBUQAJNDB-FTRWYGJKSA-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: 334.46

Molecular Weight (Monoisotopic): 334.2144

AlogP: 3.24

#Rotatable Bonds: 1

Polar Surface Area: 80.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.83

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.59

Np Likeness Score: 2.38

References

1. Sadeghi Z, Masullo M, Cerulli A, Nazzaro F, Farimani MM, Piacente S..  (2021)  Terpenoid Constituents of Perovskia artemisioides Aerial Parts with Inhibitory Effects on Bacterial Biofilm Growth.,  84  (1.0): [PMID:33378620] [10.1021/acs.jnatprod.0c00832]

Source

Source(1):

• Scientific Literature