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Geranyl butyrate

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 butyrate
IUPAC Name: [(2E)-3,7-dimethylocta-2,6-dienyl] butanoate
Molecular Formula: C19H24O2
SMILES: CCCC(=O)OCC=C(C)CCC=C(C)C
Inchi: 1S/C14H24O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,10H,5-7,9,11H2,1-4H3/b13-10+
Inchi Key: ZSBOMYJPSRFZAL-JLHYYAGUSA-N
Cas No: 106-29-6

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: 5355856
Zinc: ZINC1677814
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 284.39
Mass (g/mol) 224.178
Molar Refractivity 89.78
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 21
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 242.00 to 243.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) 7.7
Fraction Csp3 0.32
LogP 4.022
iLOGP 4.03
XLOGP3 6.01
WLOGP 4.83
MLOGP 4.36
ESOL Log S -5.07
ESOL Solubility (mg/ml) 0.002
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.34
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.73
Silicos-IT Solubility (mg/ml) 0.01
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) -3.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.653
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.999
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