Compound information
- Natural Products
- ZC1727550
- Molecular Formula
- C16H16N2O2
- Molecular Weight
- 268.121177752 g/mol
- Structure
-
- IUPAC Name
- N-(4-anilinophenyl)-3-oxo-butanamide
- InChI
- InChI=1S/C16H16N2O2/c1-12(19)11-16(20)18-15-9-7-14(8-10-15)17-13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,18,20)
- InChI Key
- PDDNWMNOFWGGOL-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)Nc1ccc(Nc2ccccc2)cc1
- Source
- ZINC000000449596
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 Å2 | LogP | 2.78 |
| LogS | -4.009 | LogD | 2.461 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.992 | Pgp substrate | 0.008 |
| HIA | 0.961 | F20 % | 0.957 |
| F30 % | 0.462 | Caco-2 | -4.934 |
| MDCK | -5.574 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.95 | PPB | 69.479 |
| VD | 0.517 | Fu | 1.453 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.648 |
| CYP2A6 substrate | 0.616 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.874 | CYP2C19 substrate | 0.941 |
| CYP2C8 substrate | 0.881 | CYP2C9 inhibitor | 0.737 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.552 |
| CYP2D6 substrate | 0.866 | CYP2E1 substrate | 0.503 |
| CYP3A4 inhibitor | 0.076 | CYP3A4 substrate | 0.742 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.784 | CL | 12.398 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.858 | Rat Oral Acute Toxicity | 0.145 |
| FDAMDD | 0.451 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.165 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.473 | Respiratory Toxicity | 0.826 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.772 | IGC50 | 3.999 |
| LC50FM | 4.589 | LC50DM | 4.525 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.394 | NR-AR-LBD | 0.239 |
| NR-AhR | 0.964 | NR-Aromatase | 0.126 |
| NR-ER | 0.862 | NR-ER-LBD | 0.411 |
| NR-PPAR-gamma | 0.705 | SR-ARE | 0.797 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.459 |
| SR-MMP | 0.965 | SR-p53 | 0.683 |
Similar covalent drugs
No similar covalent drugs found for this compound.