3-Benzyloxy-2,2-dimethylpropanal
| Common Name: |
3-Benzyloxy-2,2-dimethylpropanal |
| IUPAC Name: |
2,2-dimethyl-3-phenylmethoxypropanal |
| Molecular Formula: |
C7H14O2 |
| SMILES: |
CC(C)(COCC1=CC=CC=C1)C=O |
| Inchi: |
1S/C12H16O2/c1-12(2,9-13)10-14-8-11-6-4-3-5-7-11/h3-7,9H,8,10H2,1-2H3 |
| Inchi Key: |
QBKRNECSGGPIJH-UHFFFAOYSA-N |
| Cas No: |
38216-93-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
130.18 |
| Mass (g/mol) |
192.115 |
| Molar Refractivity |
37.12 |
| Net Charge |
|
| HBD |
1 |
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
37.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
2.428 |
| iLOGP |
1.87 |
| XLOGP3 |
1.02 |
| WLOGP |
0.98 |
| MLOGP |
0.81 |
| ESOL Log S |
-1.09 |
| ESOL Solubility (mg/ml) |
10.5 |
| ESOL Solubility (mol/l) |
0.081 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.39 |
| Ali Solubility (mg/ml) |
5.27 |
| Ali Solubility (mol/l) |
0.04 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.88 |
| Silicos-IT Solubility (mg/ml) |
17.2 |
| Silicos-IT Solubility (mol/l) |
0.13 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.37 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.857 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.291 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| 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 |
