Compound information
- Natural Products
- ZC1079026
- Molecular Formula
- C8H7BrClNO
- Molecular Weight
- 246.939953624 g/mol
- Structure
-
- IUPAC Name
- N-(3-bromophenyl)-2-chloro-acetamide
- InChI
- InChI=1S/C8H7BrClNO/c9-6-2-1-3-7(4-6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
- InChI Key
- IVMANMCCQZCARP-UHFFFAOYSA-N
- SMILES
- O=C(CCl)Nc1cccc(Br)c1
- Source
- ZINC000002167845
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 2.629 |
| LogS | -2.948 | LogD | 2.772 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.537 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.989 |
| F30 % | 0.974 | Caco-2 | -4.85 |
| MDCK | -4.913 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.999 | PPB | 97.0 |
| VD | 0.624 | Fu | 0.993 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.807 |
| CYP2A6 substrate | 0.852 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.965 | CYP2C19 substrate | 0.837 |
| CYP2C8 substrate | 0.765 | CYP2C9 inhibitor | 0.314 |
| CYP2C9 substrate | 0.406 | CYP2D6 inhibitor | 0.869 |
| CYP2D6 substrate | 0.89 | CYP2E1 substrate | 0.978 |
| CYP3A4 inhibitor | 0.18 | CYP3A4 substrate | 0.836 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.571 | CL | 10.153 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.798 |
| FDAMDD | 0.169 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.108 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.95 | IGC50 | 4.191 |
| LC50FM | 4.344 | LC50DM | 5.117 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.284 | NR-AR-LBD | 0.452 |
| NR-AhR | 0.826 | NR-Aromatase | 0.083 |
| NR-ER | 0.541 | NR-ER-LBD | 0.545 |
| NR-PPAR-gamma | 0.92 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.855 | SR-HSE | 0.898 |
| SR-MMP | 0.481 | SR-p53 | 0.896 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.