Compound information
- Natural Products
- ZC1671248
- Molecular Formula
- C16H15ClN2O3
- Molecular Weight
- 318.07712002 g/mol
- Structure
-
- IUPAC Name
- 4-[(2-chloroacetyl)amino]-N-(4-methoxyphenyl)benzamide
- InChI
- InChI=1S/C16H15ClN2O3/c1-22-14-8-6-13(7-9-14)19-16(21)11-2-4-12(5-3-11)18-15(20)10-17/h2-9H,10H2,1H3,(H,18,20)(H,19,21)
- InChI Key
- OXWCNINYQGPXKK-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)c2ccc(NC(=O)CCl)cc2)cc1
- Source
- ZINC000003289316
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 2.772 |
| LogS | -4.459 | LogD | 2.684 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.2 | Pgp substrate | 0.011 |
| HIA | 0.966 | F20 % | 0.987 |
| F30 % | 0.882 | Caco-2 | -5.103 |
| MDCK | -5.057 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.724 | PPB | 87.243 |
| VD | 0.716 | Fu | 1.859 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.241 | CYP1A2 substrate | 0.691 |
| CYP2A6 substrate | 0.694 | CYP2B6 substrate | 0.462 |
| CYP2C19 inhibitor | 0.556 | CYP2C19 substrate | 0.867 |
| CYP2C8 substrate | 0.871 | CYP2C9 inhibitor | 0.616 |
| CYP2C9 substrate | 0.957 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.868 | CYP2E1 substrate | 0.501 |
| CYP3A4 inhibitor | 0.155 | CYP3A4 substrate | 0.961 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.523 | CL | 9.811 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.057 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.592 | Rat Oral Acute Toxicity | 0.182 |
| FDAMDD | 0.404 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.724 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.201 | Respiratory Toxicity | 0.64 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.424 | IGC50 | 3.968 |
| LC50FM | 4.973 | LC50DM | 5.5 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.587 | NR-AR-LBD | 0.546 |
| NR-AhR | 0.964 | NR-Aromatase | 0.592 |
| NR-ER | 0.886 | NR-ER-LBD | 0.827 |
| NR-PPAR-gamma | 0.962 | SR-ARE | 0.982 |
| SR-ATAD5 | 0.943 | SR-HSE | 0.912 |
| SR-MMP | 0.967 | SR-p53 | 0.966 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.