2-Phenoxyethyl isobutyrate
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-Phenoxyethyl isobutyrate |
IUPAC Name: |
2-phenoxyethyl 2-methylpropanoate |
Molecular Formula: |
C12H16O3 |
SMILES: |
CC(C)C(=O)OCCOC1=CC=CC=C1 |
Inchi: |
1S/C12H16O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
Inchi Key: |
MJTPMXWJHPOWGH-UHFFFAOYSA-N |
Cas No: |
103-60-6 |
Name |
Value |
Lipinski Violations |
0 |
Ghose Violations |
0 |
Veber Violations |
0 |
Egan Violations |
0 |
Muegge Violations |
0 |
Name |
Value |
Molecular Weight (g/mol) |
208.25 |
Mass (g/mol) |
208.11 |
Molar Refractivity |
58.25 |
Net Charge |
|
HBD |
|
HBA |
3 |
Rt Bonds |
6 |
Rings |
1 |
TPSA |
35.53 |
Hetero Atoms |
3 |
Heavy Atoms |
15 |
Aromatic Heavy Atoms |
6 |
Melting Point (°C) |
|
Boiling Point (°C@760.00mm Hg) |
265.00 |
Vapor Pressure (mmHg@25.00 °C) |
0.006 |
Vapor Density (Air =1) |
|
Fraction Csp3 |
0.42 |
LogP |
2.265 |
iLOGP |
2.89 |
XLOGP3 |
2.82 |
WLOGP |
2.26 |
MLOGP |
2.25 |
ESOL Log S |
-2.81 |
ESOL Solubility (mg/ml) |
0.324 |
ESOL Solubility (mol/l) |
0.002 |
ESOL Class: esol_class |
Soluble |
Ali Log S |
-3.22 |
Ali Solubility (mg/ml) |
0.12 |
Ali Solubility (mol/l) |
0 |
Ali Class |
Soluble |
Silicos-IT LogSw |
-3.47 |
Silicos-IT Solubility (mg/ml) |
0.07 |
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) |
-5.57 |
Bioavailability Score |
0.55 |
Caco2 |
1 |
Human Intestinal Absorption |
1 |
Plasm Protein Binding |
1.048 |
CYP1A2 Inhibitor |
1 |
CYP2C19 Inhibitor |
1 |
CYP2C9 Inhibitor |
0 |
CYP2D6 inhibitor |
0 |
CYP3A4 inhibitor |
0 |
Ames mutagenesis |
0 |
Acute Oral Toxicity |
1.67 |
Carcinogenicity (Binary) |
0 |
Carcinogenicity (Trinary) |
Non-required |
Eye Irritation |
1 |
Hepatotoxicity |
0 |
Androgen Receptor Binding |
1 |
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 |