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Hinokitiol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: Hinokitiol
IUPAC Name: 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Molecular Formula: C10H12O2
SMILES: CC(C)C1=CC(=O)C(=CC=C1)O
Inchi: 1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
Inchi Key: FUWUEFKEXZQKKA-UHFFFAOYSA-N
Cas No: 499-44-5

Functional Group

Alkene
Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 3611
Zinc: ZINC95911093
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 164.084
Molar Refractivity 49.32
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 7
Melting Point (°C) 8.00 to 53.00
Boiling Point (°C@760.00mm Hg) 303.00 to 304.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 1.876
iLOGP 2.09
XLOGP3 2.13
WLOGP 1.88
MLOGP 1.31
ESOL Log S -2.57
ESOL Solubility (mg/ml) 0.446
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.54
Ali Solubility (mg/ml) 0.47
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.96
Silicos-IT Solubility (mg/ml) 0.18
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.001
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.146
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0