Compound information
- Natural Products
- ZC783876
- Molecular Formula
- C9H9BrN2O3
- Molecular Weight
- 271.979654248 g/mol
- Structure
-
- IUPAC Name
- (2R)-2-bromo-N-(4-nitrophenyl)propanamide
- InChI
- InChI=1S/C9H9BrN2O3/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15/h2-6H,1H3,(H,11,13)/t6-/m1/s1
- InChI Key
- MVMJCTRTLGXJRA-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Br)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005357024
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 | 1 |
| Topological Polar Surface Area | 72.24 Å2 | LogP | 2.392 |
| LogS | -3.436 | LogD | 2.285 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.069 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.972 | Caco-2 | -4.695 |
| MDCK | -4.599 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.564 | PPB | 61.537 |
| VD | 0.516 | Fu | 0.562 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.741 |
| CYP2A6 substrate | 0.873 | CYP2B6 substrate | 0.484 |
| CYP2C19 inhibitor | 0.646 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.286 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.096 |
| CYP2D6 substrate | 0.51 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.973 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.392 | CL | 7.781 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.493 | Rat Oral Acute Toxicity | 0.115 |
| FDAMDD | 0.061 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.851 | Eye Corrosion | 0.982 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.48 | IGC50 | 4.043 |
| LC50FM | 4.748 | LC50DM | 4.239 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.759 | NR-Aromatase | 0.129 |
| NR-ER | 0.357 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.406 | SR-ARE | 0.62 |
| SR-ATAD5 | 0.544 | SR-HSE | 0.075 |
| SR-MMP | 0.285 | SR-p53 | 0.552 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.