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Dehydromenthofurolactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dehydromenthofurolactone
IUPAC Name: (6R)-3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one
Molecular Formula: C10H12O2
SMILES: CC1CCC2=C(C(=O)OC2=C1)C
Inchi: 1S/C10H12O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5-6H,3-4H2,1-2H3/t6-/m1/s1
Inchi Key: ZRTWVYJNKXXDDT-ZCFIWIBFSA-N
Cas No: 75640-26-5

Functional Group

Furan
Ketones

Drug Likeness

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

Cross References

PubChem: 71587277
Zinc: ZINC14588443
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.20
Mass (g/mol) 164.084
Molar Refractivity 46.29
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 331.00 to 333.00
Vapor Pressure (mmHg@25.00 °C) 0
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.173
iLOGP 2.25
XLOGP3 1.88
WLOGP 2.17
MLOGP 1.98
ESOL Log S -2.04
ESOL Solubility (mg/ml) 1.49
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.05
Ali Solubility (mg/ml) 1.45
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.98
Silicos-IT Solubility (mg/ml) 1.71
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) -5.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.537
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.88
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