2-Hydroxy-N-(2-hydroxyethyl)propanamide
| Common Name: |
2-Hydroxy-N-(2-hydroxyethyl)propanamide |
| IUPAC Name: |
2-hydroxy-N-(2-hydroxyethyl)propanamide |
| Molecular Formula: |
C5H11NO3 |
| SMILES: |
CC(C(=O)NCCO)O |
| Inchi: |
1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9) |
| Inchi Key: |
RZCHTMXTKQHYDT-UHFFFAOYSA-N |
| Cas No: |
5422-34-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
133.15 |
| Mass (g/mol) |
133.074 |
| Molar Refractivity |
31.47 |
| Net Charge |
|
| HBD |
3 |
| HBA |
3 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
69.56 |
| Hetero Atoms |
3 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
380.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
-1.524 |
| iLOGP |
0.81 |
| XLOGP3 |
-1.40 |
| WLOGP |
-1.52 |
| MLOGP |
-1.24 |
| ESOL Log S |
0.48 |
| ESOL Solubility (mg/ml) |
403 |
| ESOL Solubility (mol/l) |
3.02 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.44 |
| Ali Solubility (mg/ml) |
367 |
| Ali Solubility (mol/l) |
2.76 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
0.06 |
| Silicos-IT Solubility (mg/ml) |
152 |
| Silicos-IT Solubility (mol/l) |
1.14 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.11 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
0 |
| Plasm Protein Binding |
0.534 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.434 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| 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 |
