Butoxycarbonylmethyl butyl phthalate
| Common Name: |
Butoxycarbonylmethyl butyl phthalate |
| IUPAC Name: |
2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate |
| Molecular Formula: |
C18H24O6 |
| SMILES: |
CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC |
| Inchi: |
1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3 |
| Inchi Key: |
GOJCZVPJCKEBQV-UHFFFAOYSA-N |
| Cas No: |
85-70-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
336.38 |
| Mass (g/mol) |
336.157 |
| Molar Refractivity |
88.74 |
| Net Charge |
|
| HBD |
|
| HBA |
6 |
| Rt Bonds |
13 |
| Rings |
1 |
| TPSA |
78.90 |
| Hetero Atoms |
6 |
| Heavy Atoms |
24 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
< 35 |
| Boiling Point (°C@760.00mm Hg) |
428.00 to 429.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.50 |
| LogP |
3.144 |
| iLOGP |
3.96 |
| XLOGP3 |
4.42 |
| WLOGP |
3.14 |
| MLOGP |
3.00 |
| ESOL Log S |
-4.04 |
| ESOL Solubility (mg/ml) |
0.031 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-5.79 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-5.04 |
| 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) |
-5.21 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.996 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.645 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
0 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
