Compound information
- Natural Products
- ZC3062824
- Molecular Formula
- C25H19NO
- Molecular Weight
- 349.146664228 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(N-phenylanilino)phenyl]benzaldehyde
- InChI
- InChI=1S/C25H19NO/c27-19-20-11-13-21(14-12-20)22-15-17-25(18-16-22)26(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H
- InChI Key
- OFGINXFWJLDDPY-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
- Source
- ZINC000144219828
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 4 |
| Heteroatom Count | 2 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 6.334 |
| LogS | -6.15 | LogD | 4.75 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.052 | Pgp substrate | 0.974 |
| HIA | 0.965 | F20 % | 0.984 |
| F30 % | 0.824 | Caco-2 | -4.729 |
| MDCK | -5.223 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 99.075 |
| VD | 1.117 | Fu | 2.533 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.884 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.356 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.377 | CYP2C19 substrate | 0.853 |
| CYP2C8 substrate | 0.801 | CYP2C9 inhibitor | 0.299 |
| CYP2C9 substrate | 0.824 | CYP2D6 inhibitor | 0.185 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.723 |
| CYP3A4 inhibitor | 0.171 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.224 | CL | 7.138 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.421 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.166 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.358 | Skin Sensitization | 0.955 |
| Carcinogenicity | 0.98 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.775 | Respiratory Toxicity | 0.144 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.923 | IGC50 | 6.266 |
| LC50FM | 5.301 | LC50DM | 4.805 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.611 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.553 | NR-Aromatase | 0.914 |
| NR-ER | 0.957 | NR-ER-LBD | 0.881 |
| NR-PPAR-gamma | 0.931 | SR-ARE | 0.634 |
| SR-ATAD5 | 0.827 | SR-HSE | 0.408 |
| SR-MMP | 0.841 | SR-p53 | 0.785 |
Similar covalent drugs
No similar covalent drugs found for this compound.