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Benzyl isoamyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Benzyl isoamyl ether
IUPAC Name: 3-methylbutoxymethylbenzene
Molecular Formula: C8H8O2
SMILES: CC(C)CCOCC1=CC=CC=C1
Inchi: 1S/C12H18O/c1-11(2)8-9-13-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
Inchi Key: RXXCIBALSKQCAE-UHFFFAOYSA-N
Cas No: 122-73-6

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 31227
Zinc: ZINC1699903
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 178.136
Molar Refractivity 37.94
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 26.30
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 105.00 @ 20.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.101
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 3.249
iLOGP 1.87
XLOGP3 1.49
WLOGP 1.61
MLOGP 1.93
ESOL Log S -1.93
ESOL Solubility (mg/ml) 1.58
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.65
Ali Solubility (mg/ml) 3.05
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.44
Silicos-IT Solubility (mg/ml) 0.49
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) -6.07
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.75
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.319
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