(2-Isopropoxyethyl)benzene
Strength: |
medium |
Evidences: |
View
Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015
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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 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
2 |
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 |
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 |