ID: ALA4855099

Max Phase: Preclinical

Molecular Formula: C15H26O2

Molecular Weight: 238.37

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)C[C@H]2[C@H]1CC[C@]1(C)C[C@]2(O)CC[C@@H]1O

Standard InChI:  InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14-,15-/m1/s1

Standard InChI Key:  SFJOMLIUSIKKRA-CYHVGBIXSA-N

Molecule Features

Natural Product: Yes

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: 238.37

Molecular Weight (Monoisotopic): 238.1933

AlogP: 2.72

#Rotatable Bonds: 0

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.20

CX LogD: 2.20

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 3.14

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