Compound information
- Natural Products
- ZC765058
- Molecular Formula
- C10H7ClN2O
- Molecular Weight
- 206.024690524 g/mol
- Structure
-
- IUPAC Name
- N-(4-chloro-3-cyano-phenyl)prop-2-enamide
- InChI
- InChI=1S/C10H7ClN2O/c1-2-10(14)13-8-3-4-9(11)7(5-8)6-12/h2-5H,1H2,(H,13,14)
- InChI Key
- NUIRCNOVYZSOEJ-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)c(C#N)c1
- Source
- ZINC000036334556
Warheads
- Acrylamide
-
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 | 2.389 |
| LogS | -3.448 | LogD | 2.333 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.003 |
| HIA | 0.957 | F20 % | 0.991 |
| F30 % | 0.666 | Caco-2 | -4.704 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 90.879 |
| VD | 0.507 | Fu | 1.204 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.697 |
| CYP2A6 substrate | 0.819 | CYP2B6 substrate | 0.619 |
| CYP2C19 inhibitor | 0.422 | CYP2C19 substrate | 0.651 |
| CYP2C8 substrate | 0.702 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.375 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.067 | CYP3A4 substrate | 0.791 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.58 | CL | 10.066 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.029 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.287 |
| FDAMDD | 0.689 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.079 | Eye Corrosion | 0.976 |
| Eye Irritation | 0.94 | Respiratory Toxicity | 0.415 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.814 | IGC50 | 3.607 |
| LC50FM | 4.642 | LC50DM | 5.717 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.541 | NR-AR-LBD | 0.432 |
| NR-AhR | 0.69 | NR-Aromatase | 0.14 |
| NR-ER | 0.489 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.883 | SR-ARE | 0.919 |
| SR-ATAD5 | 0.736 | SR-HSE | 0.435 |
| SR-MMP | 0.864 | SR-p53 | 0.885 |
Similar covalent drugs
No similar covalent drugs found for this compound.