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3,4-Dihydrocoumarin

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3,4-Dihydrocoumarin
IUPAC Name: 3,4-dihydrochromen-2-one
Molecular Formula: C9H8O2
SMILES: C1CC(=O)OC2=CC=CC=C21
Inchi: 1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Inchi Key: VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Cas No: 119-84-6

Functional Group

Lactone

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 660
Zinc: ZINC5934751
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 148.16
Mass (g/mol) 148.052
Molar Refractivity 40.79
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 24.00 to 25.00
Boiling Point (°C@760.00mm Hg) 271.00 to 272.00
Vapor Pressure (mmHg@25.00 °C) 4
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.538
iLOGP 1.76
XLOGP3 1.64
WLOGP 1.54
MLOGP 1.86
ESOL Log S -2.20
ESOL Solubility (mg/ml) 0.945
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -1.81
Ali Solubility (mg/ml) 2.32
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.84
Silicos-IT Solubility (mg/ml) 0.22
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) -6.04
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.755
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.636
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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