Benzenepropanal, 3-(1,1-dimethylethyl)-
| Common Name: |
Benzenepropanal, 3-(1,1-dimethylethyl)- |
| IUPAC Name: |
3-(3-tert-butylphenyl)propanal |
| Molecular Formula: |
C13H18O |
| SMILES: |
CC(C)(C)C1=CC=CC(=C1)CCC=O |
| Inchi: |
1S/C13H18O/c1-13(2,3)12-8-4-6-11(10-12)7-5-9-14/h4,6,8-10H,5,7H2,1-3H3 |
| Inchi Key: |
APFNXQQLJSEQBM-UHFFFAOYSA-N |
| Cas No: |
1023288-21-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
190.28 |
| Mass (g/mol) |
190.136 |
| Molar Refractivity |
60.49 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
17.07 |
| Hetero Atoms |
1 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
257.10 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.46 |
| LogP |
3.116 |
| iLOGP |
2.48 |
| XLOGP3 |
3.29 |
| WLOGP |
3.12 |
| MLOGP |
3.25 |
| ESOL Log S |
-3.15 |
| ESOL Solubility (mg/ml) |
0.136 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.32 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.37 |
| 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) |
-5.12 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.184 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.919 |
| Carcinogenicity (Binary) |
1 |
| 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 |
