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Myrtenyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Myrtenyl acetate
IUPAC Name: (6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl acetate
Molecular Formula: C12H18O2
SMILES: CC(=O)OCC1=CCC2CC1C2(C)C
Inchi: 1S/C12H18O2/c1-8(13)14-7-9-4-5-10-6-11(9)12(10,2)3/h4,10-11H,5-7H2,1-3H3
Inchi Key: BKATZVAUANSCKN-UHFFFAOYSA-N
Cas No: 1079-01-2

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 61262
Zinc: ZINC1850909
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.27
Mass (g/mol) 194.131
Molar Refractivity 56.12
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 3
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 134.00 to 135.00 @ 38.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.032
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 2.542
iLOGP 2.85
XLOGP3 3.79
WLOGP 2.54
MLOGP 2.65
ESOL Log S -3.23
ESOL Solubility (mg/ml) 0.113
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.04
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.85
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) -4.79
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.685
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.109
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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