ID: ALA2270059

Max Phase: Preclinical

Molecular Formula: C10H10O2

Molecular Weight: 162.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)c1cccc(=O)c(O)c1

Standard InChI:  InChI=1S/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)

Standard InChI Key:  ZXPADFNEYYDQFL-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 162.19

Molecular Weight (Monoisotopic): 162.0681

AlogP: 1.79

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.17

CX Basic pKa:

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.68

Np Likeness Score: 0.98

References

1. Inamori Y, Sakagami Y, Morita Y, Shibata M, Sugiura M, Kumeda Y, Okabe T, Tsujibo H, Ishida N..  (2000)  Antifungal activity of Hinokitiol-related compounds on wood-rotting fungi and their insecticidal activities.,  23  (8): [PMID:10963310] [10.1248/bpb.23.995]

Source

Source(1):

• Scientific Literature