Compound information
- Natural Products
- ZC339063
- Molecular Formula
- C8H7IN2O3
- Molecular Weight
- 305.950140084 g/mol
- Structure
-
- IUPAC Name
- 2-iodo-N-(4-nitrophenyl)acetamide
- InChI
- InChI=1S/C8H7IN2O3/c9-5-8(12)10-6-1-3-7(4-2-6)11(13)14/h1-4H,5H2,(H,10,12)
- InChI Key
- LNNIRSCMSXBEFR-UHFFFAOYSA-N
- SMILES
- O=C(CI)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000025726132
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | 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 | 1.974 |
| LogS | -2.931 | LogD | 2.041 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.926 | Caco-2 | -4.775 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.95 | PPB | 79.266 |
| VD | 0.789 | Fu | 0.443 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.78 |
| CYP2A6 substrate | 0.904 | CYP2B6 substrate | 0.546 |
| CYP2C19 inhibitor | 0.534 | CYP2C19 substrate | 0.866 |
| CYP2C8 substrate | 0.802 | CYP2C9 inhibitor | 0.175 |
| CYP2C9 substrate | 0.793 | CYP2D6 inhibitor | 0.099 |
| CYP2D6 substrate | 0.804 | CYP2E1 substrate | 0.902 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.899 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.492 | CL | 8.333 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.074 | Hepatotoxicity | 0.993 |
| Mutagenicity | 0.574 | Rat Oral Acute Toxicity | 0.538 |
| FDAMDD | 0.207 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.356 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.992 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.623 | IGC50 | 4.244 |
| LC50FM | 5.076 | LC50DM | 5.391 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.312 | NR-AR-LBD | 0.393 |
| NR-AhR | 0.911 | NR-Aromatase | 0.058 |
| NR-ER | 0.623 | NR-ER-LBD | 0.559 |
| NR-PPAR-gamma | 0.752 | SR-ARE | 0.816 |
| SR-ATAD5 | 0.568 | SR-HSE | 0.196 |
| SR-MMP | 0.641 | SR-p53 | 0.845 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.