Compound information
- Natural Products
- ZC321900
- Molecular Formula
- C9H9BrN2O3
- Molecular Weight
- 271.979654248 g/mol
- Structure
-
- IUPAC Name
- 2-bromo-N-methyl-N-(4-nitrophenyl)acetamide
- InChI
- InChI=1S/C9H9BrN2O3/c1-11(9(13)6-10)7-2-4-8(5-3-7)12(14)15/h2-5H,6H2,1H3
- InChI Key
- MHYGOCXPOWBZGK-UHFFFAOYSA-N
- SMILES
- CN(C(=O)CBr)c1ccc([N+](=O)[O-])cc1
- Source
- ZINC000082506158
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.45 Å2 | LogP | 1.461 |
| LogS | -2.93 | LogD | 1.782 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.036 | Pgp substrate | 0.011 |
| HIA | 0.961 | F20 % | 0.873 |
| F30 % | 0.954 | Caco-2 | -4.611 |
| MDCK | -4.486 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.96 | PPB | 59.486 |
| VD | 0.997 | Fu | 0.192 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.786 |
| CYP2A6 substrate | 0.932 | CYP2B6 substrate | 0.664 |
| CYP2C19 inhibitor | 0.424 | CYP2C19 substrate | 0.865 |
| CYP2C8 substrate | 0.795 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.98 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.832 | CYP2E1 substrate | 0.931 |
| CYP3A4 inhibitor | 0.123 | CYP3A4 substrate | 0.959 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.425 | CL | 6.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.048 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.725 | Rat Oral Acute Toxicity | 0.368 |
| FDAMDD | 0.078 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.708 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.592 | IGC50 | 4.668 |
| LC50FM | 5.063 | LC50DM | 4.888 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.563 | NR-AR-LBD | 0.434 |
| NR-AhR | 0.849 | NR-Aromatase | 0.046 |
| NR-ER | 0.728 | NR-ER-LBD | 0.577 |
| NR-PPAR-gamma | 0.493 | SR-ARE | 0.943 |
| SR-ATAD5 | 0.829 | SR-HSE | 0.295 |
| SR-MMP | 0.174 | SR-p53 | 0.8 |
Similar covalent drugs
No similar covalent drugs found for this compound.