Compound information
- Natural Products
- ZC180886
- Molecular Formula
- C8H7ClN2O
- Molecular Weight
- 182.024690524 g/mol
- Structure
-
- IUPAC Name
- N-(6-chloro-3-pyridyl)prop-2-enamide
- InChI
- InChI=1S/C8H7ClN2O/c1-2-8(12)11-6-3-4-7(9)10-5-6/h2-5H,1H2,(H,11,12)
- InChI Key
- HMYZCWXJOWWIQY-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)nc1
- Source
- ZINC000122846221
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 41.99 Å2 | LogP | 1.563 |
| LogS | -2.389 | LogD | 1.555 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.027 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.93 | Caco-2 | -4.549 |
| MDCK | -4.598 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 85.31 |
| VD | 0.63 | Fu | 0.479 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.955 | CYP1A2 substrate | 0.649 |
| CYP2A6 substrate | 0.784 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.103 | CYP2C19 substrate | 0.716 |
| CYP2C8 substrate | 0.737 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.039 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.639 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.787 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.366 | CL | 10.296 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.97 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.434 |
| FDAMDD | 0.242 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.089 | Eye Corrosion | 0.738 |
| Eye Irritation | 0.965 | Respiratory Toxicity | 0.292 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.516 | IGC50 | 3.132 |
| LC50FM | 4.124 | LC50DM | 4.375 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.528 | NR-Aromatase | 0.052 |
| NR-ER | 0.359 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.808 | SR-ARE | 0.912 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.321 |
| SR-MMP | 0.253 | SR-p53 | 0.79 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.