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Myrcenyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Myrcenyl acetate
IUPAC Name: (2-methyl-6-methylideneoct-7-en-2-yl) acetate
Molecular Formula: C12H20O2
SMILES: CC(=O)OC(C)(C)CCCC(=C)C=C
Inchi: 1S/C12H20O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h6H,1-2,7-9H2,3-5H3
Inchi Key: DCXXKSXLKWAZNO-UHFFFAOYSA-N
Cas No: 1118-39-4

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 14235
Zinc: ZINC2039900
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.29
Mass (g/mol) 196.146
Molar Refractivity 60.17
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 256.00 to 257.00
Vapor Pressure (mmHg@25.00 °C) 0.015
Vapor Density (Air =1)
Fraction Csp3 0.58
LogP 3.241
iLOGP 2.97
XLOGP3 3.59
WLOGP 3.24
MLOGP 2.95
ESOL Log S -2.86
ESOL Solubility (mg/ml) 0.273
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.83
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.89
Silicos-IT Solubility (mg/ml) 0.25
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) -4.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.666
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.889
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