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Geranyl nonanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Geranyl nonanoate
IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] nonanoate
Molecular Formula: C19H34O2
SMILES: CCCCCCCCC(=O)OCC=C(C)CCC=C(C)C
Inchi: 1S/C19H34O2/c1-5-6-7-8-9-10-14-19(20)21-16-15-18(4)13-11-12-17(2)3/h12,15H,5-11,13-14,16H2,1-4H3/b18-15+
Inchi Key: WVOMTKJRDMPOCF-OBGWFSINSA-N
Cas No: 68039-29-2

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6437207
Zinc: ZINC100512761
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 294.47
Mass (g/mol) 294.256
Molar Refractivity 93.78
Net Charge
HBD
HBA 2
Rt Bonds 13
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 378.00 to 379.00
Vapor Pressure (mmHg@25.00 °C) 0.000005
Vapor Density (Air =1)
Fraction Csp3 0.74
LogP 5.973
iLOGP 4.73
XLOGP3 7.58
WLOGP 5.97
MLOGP 4.70
ESOL Log S -5.58
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.97
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -5.34
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 0
PgP Substrate 0
Log Kp (cm/s) -2.71
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.992
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.873
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
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 1
OCT2 inhibitor 0