Compound information
- Natural Products
- ZC254727
- Molecular Formula
- C8H9N3O4
- Molecular Weight
- 211.059305768 g/mol
- Structure
-
- IUPAC Name
- 1-hydroxy-1-methyl-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C8H9N3O4/c1-10(13)8(12)9-6-2-4-7(5-3-6)11(14)15/h2-5,13H,1H3,(H,9,12)
- InChI Key
- QDWDPUOZHMWVAO-UHFFFAOYSA-N
- SMILES
- CN(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000003997413
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 95.71 Å2 | LogP | 1.233 |
| LogS | -2.506 | LogD | 0.987 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.025 |
| HIA | 0.95 | F20 % | 0.985 |
| F30 % | 0.523 | Caco-2 | -4.752 |
| MDCK | -4.76 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 56.752 |
| VD | 0.664 | Fu | 0.346 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.582 | CYP1A2 substrate | 0.761 |
| CYP2A6 substrate | 0.923 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.068 | CYP2C19 substrate | 0.847 |
| CYP2C8 substrate | 0.821 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.984 | CYP2E1 substrate | 0.97 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.433 | CL | 6.872 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.791 |
| Mutagenicity | 0.198 | Rat Oral Acute Toxicity | 0.162 |
| FDAMDD | 0.068 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.92 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.829 | Respiratory Toxicity | 0.696 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.28 | IGC50 | 2.973 |
| LC50FM | 2.932 | LC50DM | 2.721 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.159 | NR-AR-LBD | 0.289 |
| NR-AhR | 0.932 | NR-Aromatase | 0.073 |
| NR-ER | 0.505 | NR-ER-LBD | 0.414 |
| NR-PPAR-gamma | 0.306 | SR-ARE | 0.481 |
| SR-ATAD5 | 0.598 | SR-HSE | 0.094 |
| SR-MMP | 0.662 | SR-p53 | 0.395 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.