Compound information
- Natural Products
- ZC1336325
- Molecular Formula
- C9H7Cl2NO
- Molecular Weight
- 214.990469204 g/mol
- Structure
-
- IUPAC Name
- N-(3,5-dichlorophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7Cl2NO/c1-2-9(13)12-8-4-6(10)3-7(11)5-8/h2-5H,1H2,(H,12,13)
- InChI Key
- HQKYRJGVQPGZKP-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1cc(Cl)cc(Cl)c1
- Source
- ZINC000036334220
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 29.1 Å2 | LogP | 3.567 |
| LogS | -3.661 | LogD | 3.308 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.457 | Pgp substrate | 0.467 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.941 | Caco-2 | -4.635 |
| MDCK | -4.68 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 99.029 |
| VD | 0.789 | Fu | 1.865 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.792 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.807 | CYP2C19 substrate | 0.88 |
| CYP2C8 substrate | 0.711 | CYP2C9 inhibitor | 0.635 |
| CYP2C9 substrate | 0.69 | CYP2D6 inhibitor | 0.265 |
| CYP2D6 substrate | 0.512 | CYP2E1 substrate | 0.253 |
| CYP3A4 inhibitor | 0.367 | CYP3A4 substrate | 0.665 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.453 | CL | 6.498 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.059 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.019 |
| FDAMDD | 0.332 | Skin Sensitization | 0.97 |
| Carcinogenicity | 0.049 | Eye Corrosion | 0.826 |
| Eye Irritation | 0.914 | Respiratory Toxicity | 0.044 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.371 | IGC50 | 3.967 |
| LC50FM | 5.028 | LC50DM | 5.2 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.537 | NR-Aromatase | 0.094 |
| NR-ER | 0.387 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.841 | SR-ARE | 0.914 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.359 |
| SR-MMP | 0.626 | SR-p53 | 0.768 |
Similar covalent drugs
No similar covalent drugs found for this compound.