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Carvyl propionate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Carvyl propionate
IUPAC Name: (2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl) propanoate
Molecular Formula: C13H20O2
SMILES: CCC(=O)OC1CC(CC=C1C)C(=C)C
Inchi: 1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3
Inchi Key: DFVXNZOMAOGTBL-UHFFFAOYSA-N
Cas No: 97-45-0

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 7336
Zinc: ZINC56528
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 208.30
Mass (g/mol) 208.146
Molar Refractivity 62.83
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 239
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 3.241
iLOGP 3.09
XLOGP3 3.11
WLOGP 3.24
MLOGP 2.83
ESOL Log S -2.83
ESOL Solubility (mg/ml) 0.31
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.33
Ali Solubility (mg/ml) 0.1
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.54
Silicos-IT Solubility (mg/ml) 0.59
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) -5.36
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.528
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.872
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