Compound information
- Natural Products
- ZC164566
- Molecular Formula
- C8H8N2O4
- Molecular Weight
- 196.048406736 g/mol
- Structure
-
- IUPAC Name
- methyl N-(4-nitrophenyl)carbamate
- InChI
- InChI=1S/C8H8N2O4/c1-14-8(11)9-6-2-4-7(5-3-6)10(12)13/h2-5H,1H3,(H,9,11)
- InChI Key
- DAWCBJXIGOELKF-UHFFFAOYSA-N
- SMILES
- COC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004582964
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.47 Å2 | LogP | 1.758 |
| LogS | -2.676 | LogD | 1.988 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.06 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.543 | Caco-2 | -4.547 |
| MDCK | -4.694 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.704 | PPB | 70.685 |
| VD | 0.537 | Fu | 0.474 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.779 |
| CYP2A6 substrate | 0.911 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.332 | CYP2C19 substrate | 0.808 |
| CYP2C8 substrate | 0.738 | CYP2C9 inhibitor | 0.082 |
| CYP2C9 substrate | 0.279 | CYP2D6 inhibitor | 0.319 |
| CYP2D6 substrate | 0.811 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.881 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.509 | CL | 8.233 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.957 |
| Mutagenicity | 0.328 | Rat Oral Acute Toxicity | 0.294 |
| FDAMDD | 0.055 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.631 | Eye Corrosion | 0.029 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.877 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.808 | IGC50 | 3.548 |
| LC50FM | 4.204 | LC50DM | 5.207 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.176 | NR-AR-LBD | 0.332 |
| NR-AhR | 0.903 | NR-Aromatase | 0.064 |
| NR-ER | 0.715 | NR-ER-LBD | 0.48 |
| NR-PPAR-gamma | 0.443 | SR-ARE | 0.58 |
| SR-ATAD5 | 0.666 | SR-HSE | 0.15 |
| SR-MMP | 0.682 | SR-p53 | 0.656 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.