Hinokitiol acetate

ID: ALA2270058

Chembl Id: CHEMBL2270058

Cas Number: 83671-11-8

PubChem CID: 9942488

Max Phase: Preclinical

Molecular Formula: C12H14O3

Molecular Weight: 206.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1cc(C(C)C)cccc1=O

Standard InChI:  InChI=1S/C12H14O3/c1-8(2)10-5-4-6-11(14)12(7-10)15-9(3)13/h4-8H,1-3H3

Standard InChI Key:  MXIFGPOBQOJDNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2270058

   HINOKITIOL ACETATE

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

Calculated Properties

Molecular Weight: 206.24

Molecular Weight (Monoisotopic): 206.0943

AlogP: 2.10

#Rotatable Bonds: 2

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: 0.31

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