Compound information
- Natural Products
- ZC254847
- Molecular Formula
- C8H9N3O4
- Molecular Weight
- 211.059305768 g/mol
- Structure
-
- IUPAC Name
- 1-methoxy-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C8H9N3O4/c1-15-10-8(12)9-6-2-4-7(5-3-6)11(13)14/h2-5H,1H3,(H2,9,10,12)
- InChI Key
- ZIRPDPWCKIZCEJ-UHFFFAOYSA-N
- SMILES
- CONC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004660888
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.5 Å2 | LogP | 1.36 |
| LogS | -2.946 | LogD | 1.488 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.011 |
| HIA | 0.97 | F20 % | 0.995 |
| F30 % | 0.935 | Caco-2 | -4.73 |
| MDCK | -4.766 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.928 | PPB | 49.051 |
| VD | 0.591 | Fu | 0.356 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.787 | CYP1A2 substrate | 0.796 |
| CYP2A6 substrate | 0.836 | CYP2B6 substrate | 0.599 |
| CYP2C19 inhibitor | 0.269 | CYP2C19 substrate | 0.883 |
| CYP2C8 substrate | 0.785 | CYP2C9 inhibitor | 0.109 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.063 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.956 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.979 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.256 | CL | 7.399 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.923 |
| Mutagenicity | 0.095 | Rat Oral Acute Toxicity | 0.267 |
| FDAMDD | 0.097 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.831 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.755 | Respiratory Toxicity | 0.927 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.425 | IGC50 | 2.476 |
| LC50FM | 3.021 | LC50DM | 4.015 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.625 | NR-Aromatase | 0.032 |
| NR-ER | 0.322 | NR-ER-LBD | 0.332 |
| NR-PPAR-gamma | 0.297 | SR-ARE | 0.201 |
| SR-ATAD5 | 0.39 | SR-HSE | 0.061 |
| SR-MMP | 0.2 | SR-p53 | 0.063 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.