Compound information
- Natural Products
- ZC254460
- Molecular Formula
- C9H11N3O4
- Molecular Weight
- 225.074955832 g/mol
- Structure
-
- IUPAC Name
- 1-ethoxy-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C9H11N3O4/c1-2-16-11-9(13)10-7-3-5-8(6-4-7)12(14)15/h3-6H,2H2,1H3,(H2,10,11,13)
- InChI Key
- TXQJVMOCUDQZJD-UHFFFAOYSA-N
- SMILES
- CCONC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005474605
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 93.5 Å2 | LogP | 1.715 |
| LogS | -2.988 | LogD | 1.957 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.096 | Pgp substrate | 0.006 |
| HIA | 0.968 | F20 % | 0.992 |
| F30 % | 0.864 | Caco-2 | -4.678 |
| MDCK | -4.604 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.801 | PPB | 22.295 |
| VD | 0.749 | Fu | 0.303 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.816 | CYP1A2 substrate | 0.797 |
| CYP2A6 substrate | 0.841 | CYP2B6 substrate | 0.632 |
| CYP2C19 inhibitor | 0.222 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.776 | CYP2C9 inhibitor | 0.065 |
| CYP2C9 substrate | 0.965 | CYP2D6 inhibitor | 0.058 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.903 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 7.474 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.864 |
| Mutagenicity | 0.078 | Rat Oral Acute Toxicity | 0.297 |
| FDAMDD | 0.108 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.821 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.728 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.404 | IGC50 | 2.536 |
| LC50FM | 3.114 | LC50DM | 4.469 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.137 | NR-AR-LBD | 0.266 |
| NR-AhR | 0.727 | NR-Aromatase | 0.035 |
| NR-ER | 0.348 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.291 | SR-ARE | 0.24 |
| SR-ATAD5 | 0.404 | SR-HSE | 0.067 |
| SR-MMP | 0.402 | SR-p53 | 0.146 |
Similar covalent drugs
No similar covalent drugs found for this compound.