5-Chloro-2-hydroxybenzophenone
| Common Name: |
5-Chloro-2-hydroxybenzophenone |
| IUPAC Name: |
(5-chloro-2-hydroxyphenyl)-phenylmethanone |
| Molecular Formula: |
C13H9ClO2 |
| SMILES: |
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)O |
| Inchi: |
1S/C13H9ClO2/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8,15H |
| Inchi Key: |
OMWSZDODENFLSV-UHFFFAOYSA-N |
| Cas No: |
85-19-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
232.66 |
| Mass (g/mol) |
232.029 |
| Molar Refractivity |
63.35 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
37.30 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
12 |
| Melting Point (°C) |
95.3 |
| Boiling Point (°C@760.00mm Hg) |
355.5 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
3.277 |
| iLOGP |
2.43 |
| XLOGP3 |
3.95 |
| WLOGP |
3.28 |
| MLOGP |
2.87 |
| ESOL Log S |
-4.19 |
| ESOL Solubility (mg/ml) |
0.015 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.43 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.91 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.91 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.996 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.324 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
