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Geranyl propionate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: Geranyl propionate
IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] propanoate
Molecular Formula: C14H24O2
SMILES: CCC(=O)OCC=C(C)CCC=C(C)C
Inchi: 1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
Inchi Key: BYCHQEILESTMQU-FMIVXFBMSA-N
Cas No: 105-90-8

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 5355853
Zinc: ZINC1677808
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 224.34
Mass (g/mol) 210.162
Molar Refractivity 69.75
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 252.00 to 254.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1) 7.2
Fraction Csp3 0.64
LogP 3.632
iLOGP 3.79
XLOGP3 4.87
WLOGP 4.02
MLOGP 3.48
ESOL Log S -3.77
ESOL Solubility (mg/ml) 0.038
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.16
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.33
Silicos-IT Solubility (mg/ml) 0.11
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) -4.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.498
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.854
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
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