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Allyl phenethyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Allyl phenethyl ether
IUPAC Name: 2-prop-2-enoxyethylbenzene
Molecular Formula: C11H14O
SMILES: C=CCOCCC1=CC=CC=C1
Inchi: 1S/C11H14O/c1-2-9-12-10-8-11-6-4-3-5-7-11/h2-7H,1,8-10H2
Inchi Key: QNBZQCMSRGAZCR-UHFFFAOYSA-N
Cas No: 14289-65-7

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 84328
Zinc: ZINC1696006
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.23
Mass (g/mol) 162.104
Molar Refractivity 51.25
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 219.00 to 220.00
Vapor Pressure (mmHg@25.00 °C) 0.174
Vapor Density (Air =1)
Fraction Csp3 0.27
LogP 2.432
iLOGP 2.67
XLOGP3 2.68
WLOGP 2.43
MLOGP 2.69
ESOL Log S -2.57
ESOL Solubility (mg/ml) 0.432
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.53
Ali Solubility (mg/ml) 0.48
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.79
Silicos-IT Solubility (mg/ml) 0.03
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) -5.39
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.688
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.02
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