Compound information
- Natural Products
- ZC323157
- Molecular Formula
- C12H15ClN2O3
- Molecular Weight
- 270.07712002 g/mol
- Structure
-
- IUPAC Name
- 3-[(2-chloroacetyl)amino]-N-(4-methoxyphenyl)propanamide
- InChI
- InChI=1S/C12H15ClN2O3/c1-18-10-4-2-9(3-5-10)15-11(16)6-7-14-12(17)8-13/h2-5H,6-8H2,1H3,(H,14,17)(H,15,16)
- InChI Key
- WCRGVBXUSMTBRQ-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCNC(=O)CCl)cc1
- Source
- ZINC000015423067
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 0.742 |
| LogS | -2.228 | LogD | 1.078 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.064 | Pgp substrate | 0.029 |
| HIA | 0.964 | F20 % | 0.982 |
| F30 % | 0.623 | Caco-2 | -5.188 |
| MDCK | -4.872 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 58.926 |
| VD | 0.846 | Fu | 0.279 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.946 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.628 | CYP2B6 substrate | 0.454 |
| CYP2C19 inhibitor | 0.34 | CYP2C19 substrate | 0.735 |
| CYP2C8 substrate | 0.793 | CYP2C9 inhibitor | 0.118 |
| CYP2C9 substrate | 0.195 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.521 | CYP2E1 substrate | 0.222 |
| CYP3A4 inhibitor | 0.461 | CYP3A4 substrate | 0.925 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.696 | CL | 10.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.848 |
| Mutagenicity | 0.828 | Rat Oral Acute Toxicity | 0.193 |
| FDAMDD | 0.281 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.149 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.277 | Respiratory Toxicity | 0.752 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.3 | IGC50 | 2.878 |
| LC50FM | 3.1 | LC50DM | 4.48 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.322 | NR-AR-LBD | 0.381 |
| NR-AhR | 0.511 | NR-Aromatase | 0.043 |
| NR-ER | 0.611 | NR-ER-LBD | 0.476 |
| NR-PPAR-gamma | 0.848 | SR-ARE | 0.96 |
| SR-ATAD5 | 0.889 | SR-HSE | 0.72 |
| SR-MMP | 0.019 | SR-p53 | 0.89 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.