Compound information
- Natural Products
- ZC735877
- Molecular Formula
- C10H9ClN2O3
- Molecular Weight
- 240.030169828 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-cyclopropyl-5-nitro-benzamide
- InChI
- InChI=1S/C10H9ClN2O3/c11-9-4-3-7(13(15)16)5-8(9)10(14)12-6-1-2-6/h3-6H,1-2H2,(H,12,14)
- InChI Key
- ZMZVYACIWILHEA-UHFFFAOYSA-N
- SMILES
- O=C(NC1CC1)c1cc([N+](=O)[O-])ccc1Cl
- Source
- ZINC000000476014
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| 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 | 2.034 |
| LogS | -3.469 | LogD | 1.917 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.102 | Pgp substrate | 0.075 |
| HIA | 0.967 | F20 % | 0.995 |
| F30 % | 0.982 | Caco-2 | -4.601 |
| MDCK | -4.605 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.557 | PPB | 76.886 |
| VD | 1.507 | Fu | 0.369 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.854 | CYP2B6 substrate | 0.768 |
| CYP2C19 inhibitor | 0.668 | CYP2C19 substrate | 0.774 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.12 |
| CYP2C9 substrate | 0.389 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.517 | CYP2E1 substrate | 0.275 |
| CYP3A4 inhibitor | 0.453 | CYP3A4 substrate | 0.69 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.156 | CL | 3.187 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.991 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.215 |
| FDAMDD | 0.352 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.87 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.904 | Respiratory Toxicity | 0.88 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.422 | IGC50 | 3.767 |
| LC50FM | 3.658 | LC50DM | 4.126 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.323 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.094 | NR-Aromatase | 0.073 |
| NR-ER | 0.329 | NR-ER-LBD | 0.506 |
| NR-PPAR-gamma | 0.375 | SR-ARE | 0.683 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.365 |
| SR-MMP | 0.328 | SR-p53 | 0.626 |
Similar covalent drugs
No similar covalent drugs found for this compound.