Compound information
- Natural Products
- ZC1113340
- Molecular Formula
- C9H9BrClNO
- Molecular Weight
- 260.955603688 g/mol
- Structure
-
- IUPAC Name
- N-(4-bromo-3-methyl-phenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C9H9BrClNO/c1-6-4-7(2-3-8(6)10)12-9(13)5-11/h2-4H,5H2,1H3,(H,12,13)
- InChI Key
- LIUANGIAAGYVOP-UHFFFAOYSA-N
- SMILES
- Cc1cc(NC(=O)CCl)ccc1Br
- Source
- ZINC000003289333
Warheads
- Halohydrocarbon
-
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 | 2.964 |
| LogS | -3.242 | LogD | 3.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.525 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -5.105 |
| MDCK | -4.66 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 98.623 |
| VD | 1.305 | Fu | 0.623 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.815 |
| CYP2A6 substrate | 0.862 | CYP2B6 substrate | 0.657 |
| CYP2C19 inhibitor | 0.834 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.816 | CYP2C9 inhibitor | 0.099 |
| CYP2C9 substrate | 0.966 | CYP2D6 inhibitor | 0.103 |
| CYP2D6 substrate | 0.722 | CYP2E1 substrate | 0.962 |
| CYP3A4 inhibitor | 0.124 | CYP3A4 substrate | 0.956 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.483 | CL | 10.008 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.277 | Rat Oral Acute Toxicity | 0.402 |
| FDAMDD | 0.331 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.079 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.972 | Respiratory Toxicity | 0.979 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.053 | IGC50 | 4.371 |
| LC50FM | 4.426 | LC50DM | 5.479 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.286 | NR-AR-LBD | 0.531 |
| NR-AhR | 0.913 | NR-Aromatase | 0.101 |
| NR-ER | 0.556 | NR-ER-LBD | 0.572 |
| NR-PPAR-gamma | 0.928 | SR-ARE | 0.973 |
| SR-ATAD5 | 0.863 | SR-HSE | 0.918 |
| SR-MMP | 0.691 | SR-p53 | 0.909 |
Similar covalent drugs
No similar covalent drugs found for this compound.