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Benzyl ethyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Benzyl ethyl ether
IUPAC Name: ethoxymethylbenzene
Molecular Formula: C9H12O
SMILES: CCOCC1=CC=CC=C1
Inchi: 1S/C9H12O/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
Inchi Key: AXPZDYVDTMMLNB-UHFFFAOYSA-N
Cas No: 539-30-0

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 10873
Zinc: ZINC1586382
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 136.089
Molar Refractivity 42.11
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 186.00 to 187.00
Vapor Pressure (mmHg@25.00 °C) 0.925
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 2.223
iLOGP 2.20
XLOGP3 2.16
WLOGP 2.07
MLOGP 2.19
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.697
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.99
Ali Solubility (mg/ml) 1.41
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -3.30
Silicos-IT Solubility (mg/ml) 0.07
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) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.747
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.792
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