[2,2-Bis(2-methylpropoxy)ethyl]benzen
| Common Name: |
[2,2-Bis(2-methylpropoxy)ethyl]benzen |
| IUPAC Name: |
2,2-bis(2-methylpropoxy)ethylbenzene |
| Molecular Formula: |
C16H26O2 |
| SMILES: |
CC(C)COC(CC1=CC=CC=C1)OCC(C)C |
| Inchi: |
1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3 |
| Inchi Key: |
IORFKGJOBOCHPX-UHFFFAOYSA-N |
| Cas No: |
68345-22-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
250.38 |
| Mass (g/mol) |
250.193 |
| Molar Refractivity |
76.84 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
8 |
| Rings |
1 |
| TPSA |
18.46 |
| Hetero Atoms |
2 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
240.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.62 |
| LogP |
3.9 |
| iLOGP |
3.80 |
| XLOGP3 |
4.71 |
| WLOGP |
3.90 |
| MLOGP |
3.58 |
| ESOL Log S |
-4.08 |
| ESOL Solubility (mg/ml) |
0.021 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.83 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.79 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.48 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.844 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.964 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
