Compound information
- Natural Products
- ZC321982
- Molecular Formula
- C12H15ClN2O3
- Molecular Weight
- 270.07712002 g/mol
- Structure
-
- IUPAC Name
- 3-[(2-chloroacetyl)amino]-N-(3-methoxyphenyl)propanamide
- InChI
- InChI=1S/C12H15ClN2O3/c1-18-10-4-2-3-9(7-10)15-11(16)5-6-14-12(17)8-13/h2-4,7H,5-6,8H2,1H3,(H,14,17)(H,15,16)
- InChI Key
- OXOBFNIJQZYWMU-UHFFFAOYSA-N
- SMILES
- COc1cccc(NC(=O)CCNC(=O)CCl)c1
- Source
- ZINC000008733185
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 | 0.837 |
| LogS | -2.129 | LogD | 1.149 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.193 | Pgp substrate | 0.01 |
| HIA | 0.958 | F20 % | 0.982 |
| F30 % | 0.646 | Caco-2 | -5.244 |
| MDCK | -4.894 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 72.4 |
| VD | 0.802 | Fu | 0.231 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.632 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.732 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.181 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.54 |
| CYP2D6 substrate | 0.553 | CYP2E1 substrate | 0.492 |
| CYP3A4 inhibitor | 0.886 | CYP3A4 substrate | 0.79 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.78 | CL | 10.192 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.781 |
| Mutagenicity | 0.753 | Rat Oral Acute Toxicity | 0.113 |
| FDAMDD | 0.37 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.061 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.402 | Respiratory Toxicity | 0.634 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.382 | IGC50 | 2.529 |
| LC50FM | 3.239 | LC50DM | 4.792 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.254 | NR-AR-LBD | 0.301 |
| NR-AhR | 0.311 | NR-Aromatase | 0.041 |
| NR-ER | 0.402 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.802 | SR-ARE | 0.96 |
| SR-ATAD5 | 0.866 | SR-HSE | 0.67 |
| SR-MMP | 0.013 | SR-p53 | 0.86 |
Similar covalent drugs
No similar covalent drugs found for this compound.