Compound information
- Natural Products
- ZC735949
- Molecular Formula
- C9H10N2O4
- Molecular Weight
- 210.0640568 g/mol
- Structure
-
- IUPAC Name
- ethyl N-(4-nitrophenyl)carbamate
- InChI
- InChI=1S/C9H10N2O4/c1-2-15-9(12)10-7-3-5-8(6-4-7)11(13)14/h3-6H,2H2,1H3,(H,10,12)
- InChI Key
- SBPHMRSYBPXBIP-UHFFFAOYSA-N
- SMILES
- CCOC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004256452
Warheads
- Carbamate
-
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 81.47 Å2 | LogP | 2.229 |
| LogS | -2.998 | LogD | 2.407 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.077 | Pgp substrate | 0.008 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.792 | Caco-2 | -4.547 |
| MDCK | -4.568 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.487 | PPB | 58.085 |
| VD | 0.71 | Fu | 0.526 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.889 | CYP2B6 substrate | 0.605 |
| CYP2C19 inhibitor | 0.626 | CYP2C19 substrate | 0.842 |
| CYP2C8 substrate | 0.753 | CYP2C9 inhibitor | 0.113 |
| CYP2C9 substrate | 0.626 | CYP2D6 inhibitor | 0.498 |
| CYP2D6 substrate | 0.729 | CYP2E1 substrate | 0.947 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.985 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.498 | CL | 7.899 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.954 |
| Mutagenicity | 0.501 | Rat Oral Acute Toxicity | 0.232 |
| FDAMDD | 0.062 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.59 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.817 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.844 | IGC50 | 3.578 |
| LC50FM | 4.291 | LC50DM | 5.635 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.178 | NR-AR-LBD | 0.338 |
| NR-AhR | 0.885 | NR-Aromatase | 0.07 |
| NR-ER | 0.719 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.475 | SR-ARE | 0.674 |
| SR-ATAD5 | 0.634 | SR-HSE | 0.2 |
| SR-MMP | 0.811 | SR-p53 | 0.667 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.