Compound information
- Natural Products
- ZC1710765
- Molecular Formula
- C18H18N2O3
- Molecular Weight
- 310.131742436 g/mol
- Structure
-
- IUPAC Name
- N-[3-[2-(2-methoxyanilino)-2-oxo-ethyl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C18H18N2O3/c1-3-17(21)19-14-8-6-7-13(11-14)12-18(22)20-15-9-4-5-10-16(15)23-2/h3-11H,1,12H2,2H3,(H,19,21)(H,20,22)
- InChI Key
- YZJYKJVETCKXEH-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cccc(CC(=O)Nc2ccccc2OC)c1
- Source
- ZINC001875353591
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 2.683 |
| LogS | -4.415 | LogD | 3.042 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.929 | Pgp substrate | 0.33 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.6 | Caco-2 | -4.707 |
| MDCK | -4.769 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.983 | PPB | 91.183 |
| VD | 0.563 | Fu | 1.962 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.96 | CYP1A2 substrate | 0.743 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.62 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.917 | CYP2C9 inhibitor | 0.764 |
| CYP2C9 substrate | 0.236 | CYP2D6 inhibitor | 0.772 |
| CYP2D6 substrate | 0.972 | CYP2E1 substrate | 0.747 |
| CYP3A4 inhibitor | 0.508 | CYP3A4 substrate | 0.872 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.652 | CL | 12.287 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.956 |
| Mutagenicity | 0.101 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.405 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.029 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.064 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.875 | IGC50 | 3.918 |
| LC50FM | 5.013 | LC50DM | 3.962 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.875 | NR-Aromatase | 0.049 |
| NR-ER | 0.665 | NR-ER-LBD | 0.478 |
| NR-PPAR-gamma | 0.86 | SR-ARE | 0.887 |
| SR-ATAD5 | 0.718 | SR-HSE | 0.27 |
| SR-MMP | 0.812 | SR-p53 | 0.827 |
Similar covalent drugs
No similar covalent drugs found for this compound.