Compound information
- Natural Products
- ZC736462
- Molecular Formula
- C10H13N3O3
- Molecular Weight
- 223.095691276 g/mol
- Structure
-
- IUPAC Name
- 1-isopropyl-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C10H13N3O3/c1-7(2)11-10(14)12-8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3,(H2,11,12,14)
- InChI Key
- XGVIFLDCYYMICD-UHFFFAOYSA-N
- SMILES
- CC(C)NC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000012505827
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | 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 | 2.082 |
| LogS | -3.308 | LogD | 2.293 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.018 |
| HIA | 0.971 | F20 % | 0.995 |
| F30 % | 0.959 | Caco-2 | -4.722 |
| MDCK | -4.721 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.548 | PPB | 77.591 |
| VD | 0.92 | Fu | 0.732 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.861 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.734 | CYP2C19 substrate | 0.872 |
| CYP2C8 substrate | 0.796 | CYP2C9 inhibitor | 0.236 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.064 |
| CYP2D6 substrate | 0.968 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.039 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 4.972 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.063 | Hepatotoxicity | 0.741 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.173 |
| FDAMDD | 0.207 | Skin Sensitization | 0.992 |
| Carcinogenicity | 0.717 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.319 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.668 | IGC50 | 2.56 |
| LC50FM | 3.333 | LC50DM | 3.837 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.096 | NR-AR-LBD | 0.245 |
| NR-AhR | 0.053 | NR-Aromatase | 0.04 |
| NR-ER | 0.261 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.293 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.068 |
| SR-MMP | 0.071 | SR-p53 | 0.019 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.