[4-(4-Methylpiperazin-1-yl)phenyl]methanol
| Common Name: |
[4-(4-Methylpiperazin-1-yl)phenyl]methanol |
| IUPAC Name: |
[4-(4-methylpiperazin-1-yl)phenyl]methanol |
| Molecular Formula: |
C13H26O3 |
| SMILES: |
CN1CCN(CC1)C2=CC=C(C=C2)CO |
| Inchi: |
1S/C12H18N2O/c1-13-6-8-14(9-7-13)12-4-2-11(10-15)3-5-12/h2-5,15H,6-10H2,1H3 |
| Inchi Key: |
ZCAGHLIBKHFJDU-UHFFFAOYSA-N |
| Cas No: |
342405-34-9 |
| Alcohols |
| Alkanes |
| Cyclic |
| N-Compounds |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
230.34 |
| Mass (g/mol) |
206.142 |
| Molar Refractivity |
65.86 |
| Net Charge |
1 |
| HBD |
1 |
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
2 |
| TPSA |
38.69 |
| Hetero Atoms |
3 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
363.00 to 365.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
0.931 |
| iLOGP |
3.42 |
| XLOGP3 |
2.64 |
| WLOGP |
2.72 |
| MLOGP |
1.89 |
| ESOL Log S |
-2.54 |
| ESOL Solubility (mg/ml) |
0.671 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.10 |
| Ali Solubility (mg/ml) |
0.18 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.43 |
| Silicos-IT Solubility (mg/ml) |
0.86 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.83 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.483 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.226 |
| 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 |
