2,2-Dihydroxy-1-phenylethanone
| Common Name: |
2,2-Dihydroxy-1-phenylethanone |
| IUPAC Name: |
2,2-dihydroxy-1-phenylethanone |
| Molecular Formula: |
C8H8O3 |
| SMILES: |
C1=CC=C(C=C1)C(=O)C(O)O |
| Inchi: |
1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,8,10-11H |
| Inchi Key: |
NBIBDIKAOBCFJN-UHFFFAOYSA-N |
| Cas No: |
28631-86-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
152.15 |
| Mass (g/mol) |
152.047 |
| Molar Refractivity |
38.96 |
| Net Charge |
|
| HBD |
2 |
| HBA |
3 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
57.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
90.00 to 92.00 |
| Boiling Point (°C@760.00mm Hg) |
265.00 to 266.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.005 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.12 |
| LogP |
0.18 |
| iLOGP |
0.69 |
| XLOGP3 |
0.48 |
| WLOGP |
0.18 |
| MLOGP |
0.38 |
| ESOL Log S |
-1.36 |
| ESOL Solubility (mg/ml) |
6.68 |
| ESOL Solubility (mol/l) |
0.044 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.26 |
| Ali Solubility (mg/ml) |
8.41 |
| Ali Solubility (mol/l) |
0.06 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.23 |
| Silicos-IT Solubility (mg/ml) |
9.02 |
| Silicos-IT Solubility (mol/l) |
0.06 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.89 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.973 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.09 |
| 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 |
