Compound information
- Natural Products
- ZC2162615
- Molecular Formula
- C16H16N2O2
- Molecular Weight
- 268.121177752 g/mol
- Structure
-
- IUPAC Name
- N-[4-(3-methoxyanilino)phenyl]prop-2-enamide
- InChI
- InChI=1S/C16H16N2O2/c1-3-16(19)18-13-9-7-12(8-10-13)17-14-5-4-6-15(11-14)20-2/h3-11,17H,1H2,2H3,(H,18,19)
- InChI Key
- HIIUJDGATABTTN-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Nc2cccc(OC)c2)cc1
- Source
- ZINC001875374852
Warheads
- Acrylamide
-
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 | 50.36 Å2 | LogP | 3.88 |
| LogS | -4.593 | LogD | 3.18 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.066 | Pgp substrate | 0.682 |
| HIA | 0.963 | F20 % | 0.986 |
| F30 % | 0.247 | Caco-2 | -4.74 |
| MDCK | -4.953 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.456 | PPB | 94.869 |
| VD | 0.853 | Fu | 1.901 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.549 | CYP2B6 substrate | 0.541 |
| CYP2C19 inhibitor | 0.955 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.824 | CYP2C9 inhibitor | 0.763 |
| CYP2C9 substrate | 0.925 | CYP2D6 inhibitor | 0.982 |
| CYP2D6 substrate | 0.956 | CYP2E1 substrate | 0.792 |
| CYP3A4 inhibitor | 0.821 | CYP3A4 substrate | 0.629 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.684 | CL | 12.096 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.229 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.83 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.628 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.361 | Eye Corrosion | 0.016 |
| Eye Irritation | 0.755 | Respiratory Toxicity | 0.492 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.151 | IGC50 | 4.617 |
| LC50FM | 5.94 | LC50DM | 5.276 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.492 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.95 | NR-Aromatase | 0.379 |
| NR-ER | 0.872 | NR-ER-LBD | 0.656 |
| NR-PPAR-gamma | 0.831 | SR-ARE | 0.952 |
| SR-ATAD5 | 0.821 | SR-HSE | 0.695 |
| SR-MMP | 0.97 | SR-p53 | 0.864 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.