Compound information
- Natural Products
- ZC1316311
- Molecular Formula
- C13H11NO
- Molecular Weight
- 197.084063972 g/mol
- Structure
-
- IUPAC Name
- 4-anilinobenzaldehyde
- InChI
- InChI=1S/C13H11NO/c15-10-11-6-8-13(9-7-11)14-12-4-2-1-3-5-12/h1-10,14H
- InChI Key
- XXWHZIJHYNPASE-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(Nc2ccccc2)cc1
- Source
- ZINC000003281053
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.487 |
| LogS | -3.603 | LogD | 2.923 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.006 |
| HIA | 0.959 | F20 % | 0.988 |
| F30 % | 0.846 | Caco-2 | -4.685 |
| MDCK | -4.907 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.79 | PPB | 67.707 |
| VD | 0.684 | Fu | 1.513 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.769 | CYP2B6 substrate | 0.566 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.869 |
| CYP2C8 substrate | 0.777 | CYP2C9 inhibitor | 0.762 |
| CYP2C9 substrate | 0.349 | CYP2D6 inhibitor | 0.817 |
| CYP2D6 substrate | 0.58 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.455 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.728 | CL | 12.621 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.197 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.353 | Skin Sensitization | 0.99 |
| Carcinogenicity | 0.708 | Eye Corrosion | 0.637 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.645 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.404 | IGC50 | 4.262 |
| LC50FM | 5.289 | LC50DM | 5.407 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.709 | NR-Aromatase | 0.365 |
| NR-ER | 0.897 | NR-ER-LBD | 0.562 |
| NR-PPAR-gamma | 0.69 | SR-ARE | 0.587 |
| SR-ATAD5 | 0.756 | SR-HSE | 0.295 |
| SR-MMP | 0.942 | SR-p53 | 0.7 |
Similar covalent drugs
No similar covalent drugs found for this compound.