1-Phenyl-3-propyl-pyrazole
| Common Name: |
1-Phenyl-3-propyl-pyrazole |
| IUPAC Name: |
1-phenyl-3-propylpyrazole |
| Molecular Formula: |
C12H14N2 |
| SMILES: |
CCCC1=NN(C=C1)C2=CC=CC=C2 |
| Inchi: |
1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3 |
| Inchi Key: |
ZHVUSSKUCZSPFQ-UHFFFAOYSA-N |
| Cas No: |
65504-93-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
186.25 |
| Mass (g/mol) |
186.116 |
| Molar Refractivity |
58.14 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
2 |
| TPSA |
17.82 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
11 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
192.00 to 193.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.25 |
| LogP |
2.825 |
| iLOGP |
2.67 |
| XLOGP3 |
3.08 |
| WLOGP |
2.82 |
| MLOGP |
2.61 |
| ESOL Log S |
-3.32 |
| ESOL Solubility (mg/ml) |
0.089 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.12 |
| Ali Solubility (mg/ml) |
0.14 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.12 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| 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) |
-5.25 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.957 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.537 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| 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 |
