Compound information
- Natural Products
- ZC254470
- Molecular Formula
- C9H11N3O3
- Molecular Weight
- 209.080041212 g/mol
- Structure
-
- IUPAC Name
- 1-ethyl-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C9H11N3O3/c1-2-10-9(13)11-7-3-5-8(6-4-7)12(14)15/h3-6H,2H2,1H3,(H2,10,11,13)
- InChI Key
- RVKAYYRPBXZIII-UHFFFAOYSA-N
- SMILES
- CCNC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004776638
Warheads
- Urea carbonyl
-
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 | 2 |
| Topological Polar Surface Area | 84.27 Å2 | LogP | 1.696 |
| LogS | -3.195 | LogD | 1.874 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.083 |
| HIA | 0.971 | F20 % | 0.994 |
| F30 % | 0.895 | Caco-2 | -4.736 |
| MDCK | -4.892 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.856 | PPB | 83.046 |
| VD | 0.734 | Fu | 0.296 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.863 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.512 | CYP2C19 substrate | 0.862 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.189 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.949 | CYP2E1 substrate | 0.907 |
| CYP3A4 inhibitor | 0.019 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.357 | CL | 5.98 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.044 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.442 | Rat Oral Acute Toxicity | 0.205 |
| FDAMDD | 0.229 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.748 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.774 | Respiratory Toxicity | 0.75 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.395 | IGC50 | 2.604 |
| LC50FM | 3.198 | LC50DM | 3.923 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.099 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.641 | NR-Aromatase | 0.036 |
| NR-ER | 0.328 | NR-ER-LBD | 0.325 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.23 |
| SR-ATAD5 | 0.379 | SR-HSE | 0.068 |
| SR-MMP | 0.238 | SR-p53 | 0.059 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.