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Wine lactone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Wine lactone
IUPAC Name: 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
Molecular Formula: C10H14O2
SMILES: CC1C2CCC(=CC2OC1=O)C
Inchi: 1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3
Inchi Key: NQWBFQXRASPNLB-UHFFFAOYSA-N
Cas No: 182699-77-0

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 6427076
Zinc: ZINC14588994
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.22
Mass (g/mol) 166.099
Molar Refractivity 46.77
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) 48-50 °
Boiling Point (°C@760.00mm Hg) 285.00 to 286.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 1.904
iLOGP 2.17
XLOGP3 1.65
WLOGP 1.90
MLOGP 2.08
ESOL Log S -1.91
ESOL Solubility (mg/ml) 2.04
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.82
Ali Solubility (mg/ml) 2.54
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.55
Silicos-IT Solubility (mg/ml) 4.65
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.615
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.366
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