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Eucarvone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Eucarvone
IUPAC Name: 2,6,6-trimethylcyclohepta-2,4-dien-1-one
Molecular Formula: C10H14O
SMILES: CC1=CC=CC(CC1=O)(C)C
Inchi: 1S/C10H14O/c1-8-5-4-6-10(2,3)7-9(8)11/h4-6H,7H2,1-3H3
Inchi Key: QNGQIURXCUHNAT-UHFFFAOYSA-N
Cas No: 503-93-5

Functional Group

Esters
Ketones

Drug Likeness

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

Cross References

PubChem: 136330
Zinc: ZINC1715897
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 150.104
Molar Refractivity 47.06
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 226.00 to 227.00  
Vapor Pressure (mmHg@25.00 °C) 0.08
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.488
iLOGP 2.20
XLOGP3 2.58
WLOGP 2.49
MLOGP 2.10
ESOL Log S -2.40
ESOL Solubility (mg/ml) 0.603
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.59
Ali Solubility (mg/ml) 0.39
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.12
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) -5.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.154
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.478
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