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Linalyl phenylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Linalyl phenylacetate
IUPAC Name: 3,7-dimethylocta-1,6-dien-3-yl 2-phenylacetate
Molecular Formula: C8H14O2
SMILES: CC(=CCCC(C)(C=C)OC(=O)CC1=CC=CC=C1)C
Inchi: 1S/C18H24O2/c1-5-18(4,13-9-10-15(2)3)20-17(19)14-16-11-7-6-8-12-16/h5-8,10-12H,1,9,13-14H2,2-4H3
Inchi Key: RROUXOOIXJRTOM-UHFFFAOYSA-N
Cas No: 7143-69-3

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 251529
Zinc: ZINC2045163
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 272.178
Molar Refractivity 41.38
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 317.00 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 4.463
iLOGP 2.51
XLOGP3 2.21
WLOGP 1.91
MLOGP 1.85
ESOL Log S -1.78
ESOL Solubility (mg/ml) 2.34
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -2.40
Ali Solubility (mg/ml) 0.57
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.98
Silicos-IT Solubility (mg/ml) 1.49
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) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.034
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.964
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 0
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0