Compound information
- Natural Products
- ZC739193
- Molecular Formula
- C9H9ClN2O3
- Molecular Weight
- 228.030169828 g/mol
- Structure
-
- IUPAC Name
- (2S)-2-chloro-N-(4-nitrophenyl)propanamide
- InChI
- InChI=1S/C9H9ClN2O3/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15/h2-6H,1H3,(H,11,13)/t6-/m0/s1
- InChI Key
- QKSYEZBOHBDLAW-LURJTMIESA-N
- SMILES
- C[C@H](Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000003887341
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 | 2.307 |
| LogS | -3.48 | LogD | 2.276 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.143 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.971 | Caco-2 | -4.776 |
| MDCK | -4.731 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.351 | PPB | 49.246 |
| VD | 0.668 | Fu | 0.598 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.969 | CYP1A2 substrate | 0.711 |
| CYP2A6 substrate | 0.879 | CYP2B6 substrate | 0.56 |
| CYP2C19 inhibitor | 0.311 | CYP2C19 substrate | 0.93 |
| CYP2C8 substrate | 0.794 | CYP2C9 inhibitor | 0.66 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.773 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.938 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.325 | CL | 7.896 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.607 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.049 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.903 | Eye Corrosion | 0.959 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.582 | IGC50 | 3.888 |
| LC50FM | 4.455 | LC50DM | 4.558 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.269 | NR-AR-LBD | 0.334 |
| NR-AhR | 0.884 | NR-Aromatase | 0.16 |
| NR-ER | 0.493 | NR-ER-LBD | 0.522 |
| NR-PPAR-gamma | 0.495 | SR-ARE | 0.547 |
| SR-ATAD5 | 0.585 | SR-HSE | 0.171 |
| SR-MMP | 0.696 | SR-p53 | 0.787 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.