Compound information
- Natural Products
- ZC2817487
- Molecular Formula
- C20H15NO2
- Molecular Weight
- 301.11027872 g/mol
- Structure
-
- IUPAC Name
- 4-(N-(4-formylphenyl)anilino)benzaldehyde
- InChI
- InChI=1S/C20H15NO2/c22-14-16-6-10-19(11-7-16)21(18-4-2-1-3-5-18)20-12-8-17(15-23)9-13-20/h1-15H
- InChI Key
- DOUAFMIJGIUWJX-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1
- Source
- ZINC000000335166
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 3 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 37.38 Å2 | LogP | 4.424 |
| LogS | -4.726 | LogD | 3.425 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.186 |
| HIA | 0.961 | F20 % | 0.978 |
| F30 % | 0.75 | Caco-2 | -4.772 |
| MDCK | -5.152 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.309 | PPB | 87.862 |
| VD | 0.759 | Fu | 2.239 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.886 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.565 | CYP2B6 substrate | 0.634 |
| CYP2C19 inhibitor | 0.354 | CYP2C19 substrate | 0.896 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.37 |
| CYP2C9 substrate | 0.934 | CYP2D6 inhibitor | 0.426 |
| CYP2D6 substrate | 0.592 | CYP2E1 substrate | 0.699 |
| CYP3A4 inhibitor | 0.348 | CYP3A4 substrate | 0.762 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.578 | CL | 5.295 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.274 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.573 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.547 | Skin Sensitization | 0.921 |
| Carcinogenicity | 0.97 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.305 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.872 | IGC50 | 5.349 |
| LC50FM | 4.88 | LC50DM | 5.061 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.275 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.019 | NR-Aromatase | 0.708 |
| NR-ER | 0.911 | NR-ER-LBD | 0.745 |
| NR-PPAR-gamma | 0.87 | SR-ARE | 0.645 |
| SR-ATAD5 | 0.784 | SR-HSE | 0.123 |
| SR-MMP | 0.585 | SR-p53 | 0.776 |
Similar covalent drugs
No similar covalent drugs found for this compound.