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Geranyl phenylacetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Geranyl phenylacetate
IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] 2-phenylacetate
Molecular Formula: C18H24O2
SMILES: CC(=CCCC(=CCOC(=O)CC1=CC=CC=C1)C)C
Inchi: 1S/C18H24O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,8,10-12H,7,9,13-14H2,1-3H3/b16-12+
Inchi Key: UXAIJXIHZDZMSK-FOWTUZBSSA-N
Cas No: 102-22-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 5366044
Zinc: ZINC1677829
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 272.38
Mass (g/mol) 272.178
Molar Refractivity 84.62
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 20
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 378.09 
Vapor Pressure (mmHg@25.00 °C) 0.000006
Vapor Density (Air =1)
Fraction Csp3 0.39
LogP 4.465
iLOGP 3.36
XLOGP3 5.63
WLOGP 4.47
MLOGP 4.21
ESOL Log S -4.77
ESOL Solubility (mg/ml) 0.005
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.95
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.05
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.84
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.702
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0