Benzenepropanal, 4-methyl-
| Common Name: |
Benzenepropanal, 4-methyl- |
| IUPAC Name: |
3-(4-methylphenyl)propanal |
| Molecular Formula: |
C10H12O |
| SMILES: |
CC1=CC=C(C=C1)CCC=O |
| Inchi: |
1S/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h4-8H,2-3H2,1H3 |
| Inchi Key: |
ABGZWIFTZXUDGF-UHFFFAOYSA-N |
| Cas No: |
5406-12--2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
148.20 |
| Mass (g/mol) |
148.089 |
| Molar Refractivity |
46.19 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
11 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
222.00 to 223.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.088 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.30 |
| LogP |
2.127 |
| iLOGP |
1.95 |
| XLOGP3 |
1.98 |
| WLOGP |
2.13 |
| MLOGP |
2.40 |
| ESOL Log S |
-2.21 |
| ESOL Solubility (mg/ml) |
0.91 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-1.96 |
| Ali Solubility (mg/ml) |
1.61 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-3.52 |
| Silicos-IT Solubility (mg/ml) |
0.04 |
| 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) |
-5.80 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.012 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.892 |
| 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 |
