N-Lactoyl ethanolamine phosphate
| Common Name: |
N-Lactoyl ethanolamine phosphate |
| IUPAC Name: |
2-(2-hydroxypropanoylamino)ethyl dihydrogen phosphate |
| Molecular Formula: |
C14H26O3 |
| SMILES: |
CC(C(=O)NCCOP(=O)(O)O)O |
| Inchi: |
1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11) |
| Inchi Key: |
CKXSSEHWXMVQRZ-UHFFFAOYSA-N |
| Cas No: |
782498-03-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
242.35 |
| Mass (g/mol) |
213.04 |
| Molar Refractivity |
69.74 |
| Net Charge |
-2 |
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
46.53 |
| Hetero Atoms |
8 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
200.00 |
| Boiling Point (°C@760.00mm Hg) |
387.00 to 400.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.93 |
| LogP |
-1.407 |
| iLOGP |
3.14 |
| XLOGP3 |
3.68 |
| WLOGP |
2.76 |
| MLOGP |
2.42 |
| ESOL Log S |
-3.33 |
| ESOL Solubility (mg/ml) |
0.113 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.35 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.03 |
| Silicos-IT Solubility (mg/ml) |
2.28 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.799 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.213 |
| 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 |
