Compound information
- Natural Products
- ZC761271
- Molecular Formula
- C10H9ClN2O2
- Molecular Weight
- 224.035255208 g/mol
- Structure
-
- IUPAC Name
- N-(3-chloro-4-methoxy-phenyl)-2-cyano-acetamide
- InChI
- InChI=1S/C10H9ClN2O2/c1-15-9-3-2-7(6-8(9)11)13-10(14)4-5-12/h2-3,6H,4H2,1H3,(H,13,14)
- InChI Key
- LVBZGBGZBJPXKO-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CC#N)cc1Cl
- Source
- ZINC000003885169
Warheads
- Nitrile
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 62.12 Å2 | LogP | 1.655 |
| LogS | -2.768 | LogD | 1.758 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.913 | Pgp substrate | 0.931 |
| HIA | 0.959 | F20 % | 0.976 |
| F30 % | 0.858 | Caco-2 | -4.729 |
| MDCK | -4.774 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 88.691 |
| VD | 0.77 | Fu | 0.678 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.759 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.369 | CYP2C19 substrate | 0.803 |
| CYP2C8 substrate | 0.827 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.831 | CYP2D6 inhibitor | 0.034 |
| CYP2D6 substrate | 0.707 | CYP2E1 substrate | 0.761 |
| CYP3A4 inhibitor | 0.086 | CYP3A4 substrate | 0.847 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.747 | CL | 10.467 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.187 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.159 |
| FDAMDD | 0.354 | Skin Sensitization | 0.984 |
| Carcinogenicity | 0.039 | Eye Corrosion | 0.227 |
| Eye Irritation | 0.948 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.239 | IGC50 | 3.109 |
| LC50FM | 3.308 | LC50DM | 4.223 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.288 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.893 | NR-Aromatase | 0.077 |
| NR-ER | 0.286 | NR-ER-LBD | 0.383 |
| NR-PPAR-gamma | 0.405 | SR-ARE | 0.109 |
| SR-ATAD5 | 0.667 | SR-HSE | 0.199 |
| SR-MMP | 0.072 | SR-p53 | 0.647 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.