(2-Isopropoxyethyl)benzene

Odors

Receptor Interaction

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: (2-Isopropoxyethyl)benzene
IUPAC Name: 2-propan-2-yloxyethylbenzene
Molecular Formula: C11H16O
SMILES: CC(C)OCCC1=CC=CC=C1
Inchi: 1S/C11H16O/c1-10(2)12-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
Inchi Key: FMPXLXBVYDFXIC-UHFFFAOYSA-N
Cas No: 68039-47-4

Functional Group

Pyrazine

Drug Likeness

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

Cross References

PubChem: 106442
Zinc: ZINC2534714
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.24
Mass (g/mol) 164.12
Molar Refractivity 51.72
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 208.00 to 209.00  
Vapor Pressure (mmHg@25.00 °C) 0.294
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 2.654
iLOGP 2.65
XLOGP3 2.83
WLOGP 2.65
MLOGP 2.78
ESOL Log S -2.75
ESOL Solubility (mg/ml) 0.294
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.68
Ali Solubility (mg/ml) 0.34
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.76
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) -5.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.685
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.06
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