Compound information
- Natural Products
- ZC1331194
- Molecular Formula
- C9H7Cl2NO
- Molecular Weight
- 214.990469204 g/mol
- Structure
-
- IUPAC Name
- N-(3,4-dichlorophenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7Cl2NO/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h2-5H,1H2,(H,12,13)
- InChI Key
- ZILCCQUWYBKBCX-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000036334232
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 | 3.482 |
| LogS | -3.658 | LogD | 3.241 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.298 | Pgp substrate | 0.006 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.935 | Caco-2 | -4.603 |
| MDCK | -4.624 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.898 | PPB | 98.933 |
| VD | 0.553 | Fu | 1.588 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.783 |
| CYP2A6 substrate | 0.844 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.673 | CYP2C19 substrate | 0.72 |
| CYP2C8 substrate | 0.81 | CYP2C9 inhibitor | 0.191 |
| CYP2C9 substrate | 0.93 | CYP2D6 inhibitor | 0.458 |
| CYP2D6 substrate | 0.831 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.107 | CYP3A4 substrate | 0.922 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.328 | CL | 7.717 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.087 |
| FDAMDD | 0.401 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.213 | Eye Corrosion | 0.927 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.189 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.663 | IGC50 | 3.986 |
| LC50FM | 5.242 | LC50DM | 5.283 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.228 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.87 | NR-Aromatase | 0.122 |
| NR-ER | 0.498 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.847 | SR-ARE | 0.93 |
| SR-ATAD5 | 0.694 | SR-HSE | 0.629 |
| SR-MMP | 0.877 | SR-p53 | 0.854 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.