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Hexahydrocoumarin

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Hexahydrocoumarin
IUPAC Name: 3,4,5,6,7,8-hexahydrochromen-2-one
Molecular Formula: C9H12O2
SMILES: C1CCC2=C(C1)CCC(=O)O2
Inchi: 1S/C9H12O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H2
Inchi Key: ODFRBYOJLDRSKF-UHFFFAOYSA-N
Cas No: 700-82-3

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 69694
Zinc: ZINC1845793
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.19
Mass (g/mol) 152.084
Molar Refractivity 41.96
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 294.00 to 295.00
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 2.152
iLOGP 2.06
XLOGP3 1.27
WLOGP 2.15
MLOGP 1.78
ESOL Log S -1.58
ESOL Solubility (mg/ml) 3.97
ESOL Solubility (mol/l) 0.026
ESOL Class: esol_class Very soluble
Ali Log S -1.42
Ali Solubility (mg/ml) 5.77
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -1.96
Silicos-IT Solubility (mg/ml) 1.67
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.33
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.695
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.162
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