1-Methyl-4-(prop-1-en-2-yl)benzene
| Common Name: |
1-Methyl-4-(prop-1-en-2-yl)benzene |
| IUPAC Name: |
1-methyl-4-prop-1-en-2-ylbenzene |
| Molecular Formula: |
C10H12 |
| SMILES: |
CC1=CC=C(C=C1)C(=C)C |
| Inchi: |
1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3 |
| Inchi Key: |
MMSLOZQEMPDGPI-UHFFFAOYSA-N |
| Cas No: |
1195-32-0 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
132.20 |
| Mass (g/mol) |
132.094 |
| Molar Refractivity |
46.31 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
0.00 |
| Hetero Atoms |
0 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
-20 |
| Boiling Point (°C@760.00mm Hg) |
186.00 to 189.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.834 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.20 |
| LogP |
3.028 |
| iLOGP |
2.43 |
| XLOGP3 |
3.69 |
| WLOGP |
3.03 |
| MLOGP |
4.38 |
| ESOL Log S |
-3.36 |
| ESOL Solubility (mg/ml) |
0.057 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.38 |
| Ali Solubility (mg/ml) |
0.06 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.58 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.49 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.738 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.699 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
