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Ethyl geranate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl geranate
IUPAC Name: ethyl (2E)-3,7-dimethylocta-2,6-dienoate
Molecular Formula: C15H26O
SMILES: CCOC(=O)C=C(C)CCC=C(C)C
Inchi: 1S/C12H20O2/c1-5-14-12(13)9-11(4)8-6-7-10(2)3/h7,9H,5-6,8H2,1-4H3/b11-9+
Inchi Key: ZPKNTCZTABQJPS-PKNBQFBNSA-N
Cas No: 32659-21-5

Functional Group

Alkene
Ketones

Drug Likeness

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

Cross References

PubChem: 5317247
Zinc: ZINC20230614
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.37
Mass (g/mol) 196.146
Molar Refractivity 70.46
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 100.00 @ 4.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.009
Vapor Density (Air =1)
Fraction Csp3 0.87
LogP 3.242
iLOGP 3.11
XLOGP3 3.74
WLOGP 3.92
MLOGP 3.67
ESOL Log S -3.51
ESOL Solubility (mg/ml) 0.069
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.86
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.21
Silicos-IT Solubility (mg/ml) 0.14
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) -5.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.575
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.219
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