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Ethyl geranyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl geranyl ether
IUPAC Name: (2E)-1-ethoxy-3,7-dimethylocta-2,6-diene
Molecular Formula: C12H22O
SMILES: CCOCC=C(C)CCC=C(C)C
Inchi: 1S/C12H22O/c1-5-13-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
Inchi Key: LOUIMJFJROISMD-FMIVXFBMSA-N
Cas No: 40267-72-9

Functional Group

Alkene
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5365847
Zinc: ZINC2007329
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 182.30
Mass (g/mol) 182.167
Molar Refractivity 59.93
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 218
Vapor Pressure (mmHg@25.00 °C) 0.06
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 3.716
iLOGP 3.37
XLOGP3 4.46
WLOGP 3.72
MLOGP 3.16
ESOL Log S -3.38
ESOL Solubility (mg/ml) 0.075
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.37
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.97
Silicos-IT Solubility (mg/ml) 0.2
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) -4.25
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.762
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.816
Carcinogenicity (Binary) 1
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