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Linalyl cinnamate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Linalyl cinnamate
IUPAC Name: 3,7-dimethylocta-1,6-dien-3-yl (E)-3-phenylprop-2-enoate
Molecular Formula: C11H12O2
SMILES: CC(=CCCC(C)(C=C)OC(=O)C=CC1=CC=CC=C1)C
Inchi: 1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+
Inchi Key: DPFUEXLIKDHJNB-BUHFOSPRSA-N
Cas No: 78-37-5

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: 5355858
Zinc: ZINC1677832
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 176.21
Mass (g/mol) 284.178
Molar Refractivity 51.45
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 353.00 
Vapor Pressure (mmHg@25.00 °C) 0.000001
Vapor Density (Air =1)
Fraction Csp3 0.18
LogP 4.934
iLOGP 2.57
XLOGP3 2.78
WLOGP 2.15
MLOGP 2.49
ESOL Log S -2.76
ESOL Solubility (mg/ml) 0.305
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.99
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.96
Silicos-IT Solubility (mg/ml) 0.19
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) -5.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.932
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.504
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0