Compound information
- Natural Products
- ZC1068431
- Molecular Formula
- C10H9ClN2O
- Molecular Weight
- 208.040340588 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-methyl-phenyl)-2-cyano-acetamide
- InChI
- InChI=1S/C10H9ClN2O/c1-7-2-3-8(6-9(7)11)13-10(14)4-5-12/h2-3,6H,4H2,1H3,(H,13,14)
- InChI Key
- JTBKZCLPLQHRBI-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CC#N)cc1Cl
- Source
- ZINC000000167944
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 52.89 Å2 | LogP | 2.324 |
| LogS | -3.173 | LogD | 2.464 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.975 | Pgp substrate | 0.96 |
| HIA | 0.956 | F20 % | 0.99 |
| F30 % | 0.968 | Caco-2 | -4.702 |
| MDCK | -4.665 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 89.162 |
| VD | 0.708 | Fu | 0.572 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.803 |
| CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.677 |
| CYP2C19 inhibitor | 0.568 | CYP2C19 substrate | 0.793 |
| CYP2C8 substrate | 0.814 | CYP2C9 inhibitor | 0.105 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.134 |
| CYP2D6 substrate | 0.753 | CYP2E1 substrate | 0.834 |
| CYP3A4 inhibitor | 0.208 | CYP3A4 substrate | 0.897 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.553 | CL | 11.159 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.319 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.243 |
| FDAMDD | 0.389 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.067 | Eye Corrosion | 0.844 |
| Eye Irritation | 0.96 | Respiratory Toxicity | 0.99 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.155 | IGC50 | 3.523 |
| LC50FM | 3.585 | LC50DM | 5.121 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.184 | NR-AR-LBD | 0.263 |
| NR-AhR | 0.885 | NR-Aromatase | 0.041 |
| NR-ER | 0.271 | NR-ER-LBD | 0.361 |
| NR-PPAR-gamma | 0.482 | SR-ARE | 0.06 |
| SR-ATAD5 | 0.612 | SR-HSE | 0.206 |
| SR-MMP | 0.043 | SR-p53 | 0.566 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.