Compound information
- Natural Products
- ZC1690188
- Molecular Formula
- C9H7BrClNO
- Molecular Weight
- 258.939953624 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-2-chloro-phenyl)prop-2-enamide
- InChI
- InChI=1S/C9H7BrClNO/c1-2-9(13)12-8-4-3-6(10)5-7(8)11/h2-5H,1H2,(H,12,13)
- InChI Key
- AXEKRSJMQWVFKU-UHFFFAOYSA-N
- SMILES
- C=CC(=O)Nc1ccc(Br)cc1Cl
- Source
- ZINC000035160156
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 | 3.462 |
| LogS | -3.63 | LogD | 3.233 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.074 | Pgp substrate | 0.381 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.94 | Caco-2 | -4.551 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.997 | PPB | 98.036 |
| VD | 0.372 | Fu | 1.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.986 | CYP1A2 substrate | 0.813 |
| CYP2A6 substrate | 0.793 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.808 | CYP2C19 substrate | 0.775 |
| CYP2C8 substrate | 0.84 | CYP2C9 inhibitor | 0.105 |
| CYP2C9 substrate | 0.782 | CYP2D6 inhibitor | 0.073 |
| CYP2D6 substrate | 0.92 | CYP2E1 substrate | 0.987 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.91 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 5.664 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.189 |
| FDAMDD | 0.507 | Skin Sensitization | 0.987 |
| Carcinogenicity | 0.162 | Eye Corrosion | 0.978 |
| Eye Irritation | 0.918 | Respiratory Toxicity | 0.09 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.425 | IGC50 | 3.998 |
| LC50FM | 5.056 | LC50DM | 5.842 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.166 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.582 | NR-Aromatase | 0.087 |
| NR-ER | 0.378 | NR-ER-LBD | 0.432 |
| NR-PPAR-gamma | 0.852 | SR-ARE | 0.882 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.473 |
| SR-MMP | 0.246 | SR-p53 | 0.781 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.