O-Ethyl S-(2-diisopropylaminoethyl) methylphosphonothioate
| Common Name: |
O-Ethyl S-(2-diisopropylaminoethyl) methylphosphonothioate |
| IUPAC Name: |
N-[2-[ethoxy(methyl)phosphoryl]sulfanylethyl]-N-propan-2-ylpropan-2-amine |
| Molecular Formula: |
C11H26NO2PS |
| SMILES: |
CCOP(=O)(C)SCCN(C(C)C)C(C)C |
| Inchi: |
1S/C11H26NO2PS/c1-7-14-15(6,13)16-9-8-12(10(2)3)11(4)5/h10-11H,7-9H2,1-6H3 |
| Inchi Key: |
JJIUCEJQJXNMHV-UHFFFAOYSA-N |
| Cas No: |
50782-69-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
267.37 |
| Mass (g/mol) |
267.142 |
| Molar Refractivity |
75.23 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
64.65 |
| Hetero Atoms |
5 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
< -51 |
| Boiling Point (°C@760.00mm Hg) |
298 |
| Vapor Pressure (mmHg@25.00 °C) |
8.78X10-4 |
| Vapor Density (Air =1) |
9.2 |
| Fraction Csp3 |
1.00 |
| LogP |
3.698 |
| iLOGP |
3.01 |
| XLOGP3 |
2.09 |
| WLOGP |
3.70 |
| MLOGP |
1.99 |
| ESOL Log S |
-2.29 |
| ESOL Solubility (mg/ml) |
1.38 |
| ESOL Solubility (mol/l) |
0.005 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.08 |
| Ali Solubility (mg/ml) |
0.22 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.72 |
| Silicos-IT Solubility (mg/ml) |
0.51 |
| 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) |
-6.45 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.219 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
4.447 |
| Carcinogenicity (Binary) |
1 |
| 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 |
