Compound information
- Natural Products
- ZC738972
- Molecular Formula
- C9H9ClN2O3
- Molecular Weight
- 228.030169828 g/mol
- Structure
-
- IUPAC Name
- (2R)-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-/m1/s1
- InChI Key
- QKSYEZBOHBDLAW-ZCFIWIBFSA-N
- SMILES
- C[C@@H](Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000003887342
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 | 2.318 |
| LogS | -3.291 | LogD | 2.101 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.004 |
| HIA | 0.963 | F20 % | 0.994 |
| F30 % | 0.973 | Caco-2 | -4.681 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.653 | PPB | 58.301 |
| VD | 0.508 | Fu | 0.714 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.872 | CYP2B6 substrate | 0.491 |
| CYP2C19 inhibitor | 0.586 | CYP2C19 substrate | 0.871 |
| CYP2C8 substrate | 0.752 | CYP2C9 inhibitor | 0.263 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.178 |
| CYP2D6 substrate | 0.547 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.31 | CL | 7.807 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.946 |
| Mutagenicity | 0.516 | Rat Oral Acute Toxicity | 0.117 |
| FDAMDD | 0.081 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.888 | Eye Corrosion | 0.543 |
| Eye Irritation | 0.956 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.485 | IGC50 | 3.693 |
| LC50FM | 4.391 | LC50DM | 4.241 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.306 |
| NR-AhR | 0.776 | NR-Aromatase | 0.148 |
| NR-ER | 0.382 | NR-ER-LBD | 0.452 |
| NR-PPAR-gamma | 0.368 | SR-ARE | 0.614 |
| SR-ATAD5 | 0.516 | SR-HSE | 0.08 |
| SR-MMP | 0.371 | SR-p53 | 0.644 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.