1,3-Bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione
| Common Name: |
1,3-Bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione |
| IUPAC Name: |
1,3-bis(hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione |
| Molecular Formula: |
C7H12N2O4 |
| SMILES: |
CC1(C(=O)N(C(=O)N1CO)CO)C |
| Inchi: |
1S/C7H12N2O4/c1-7(2)5(12)8(3-10)6(13)9(7)4-11/h10-11H,3-4H2,1-2H3 |
| Inchi Key: |
WSDISUOETYTPRL-UHFFFAOYSA-N |
| Cas No: |
6440-58-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
188.18 |
| Mass (g/mol) |
188.08 |
| Molar Refractivity |
50.42 |
| Net Charge |
|
| HBD |
2 |
| HBA |
4 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
81.08 |
| Hetero Atoms |
6 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
90 |
| Boiling Point (°C@760.00mm Hg) |
303.71 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
-1.071 |
| iLOGP |
1.30 |
| XLOGP3 |
-0.71 |
| WLOGP |
-1.83 |
| MLOGP |
-1.03 |
| ESOL Log S |
-0.43 |
| ESOL Solubility (mg/ml) |
70.3 |
| ESOL Solubility (mol/l) |
0.374 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.52 |
| Ali Solubility (mg/ml) |
57.2 |
| Ali Solubility (mol/l) |
0.3 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
0.41 |
| Silicos-IT Solubility (mg/ml) |
488 |
| Silicos-IT Solubility (mol/l) |
2.59 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.95 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.315 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.824 |
| 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 |
