Compound information
- Natural Products
- ZC2770991
- Molecular Formula
- C19H15NO
- Molecular Weight
- 273.1153641 g/mol
- Structure
-
- IUPAC Name
- 4-(N-phenylanilino)benzaldehyde
- InChI
- InChI=1S/C19H15NO/c21-15-16-11-13-19(14-12-16)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-15H
- InChI Key
- UESSERYYFWCTBU-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1
- Source
- ZINC000001583082
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 3 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 4.879 |
| LogS | -4.419 | LogD | 3.961 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.284 |
| HIA | 0.963 | F20 % | 0.984 |
| F30 % | 0.76 | Caco-2 | -4.662 |
| MDCK | -5.162 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.232 | PPB | 96.886 |
| VD | 0.872 | Fu | 2.24 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.559 | CYP2B6 substrate | 0.662 |
| CYP2C19 inhibitor | 0.468 | CYP2C19 substrate | 0.884 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.681 |
| CYP2C9 substrate | 0.804 | CYP2D6 inhibitor | 0.787 |
| CYP2D6 substrate | 0.466 | CYP2E1 substrate | 0.792 |
| CYP3A4 inhibitor | 0.401 | CYP3A4 substrate | 0.766 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.552 | CL | 7.155 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.343 | Hepatotoxicity | 0.986 |
| Mutagenicity | 0.06 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.196 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.926 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.945 | Respiratory Toxicity | 0.596 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.514 | IGC50 | 5.308 |
| LC50FM | 5.967 | LC50DM | 5.133 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.226 | NR-AR-LBD | 0.272 |
| NR-AhR | 0.031 | NR-Aromatase | 0.756 |
| NR-ER | 0.903 | NR-ER-LBD | 0.645 |
| NR-PPAR-gamma | 0.706 | SR-ARE | 0.388 |
| SR-ATAD5 | 0.715 | SR-HSE | 0.204 |
| SR-MMP | 0.589 | SR-p53 | 0.661 |
Similar covalent drugs
No similar covalent drugs found for this compound.