Compound information
- Natural Products
- ZC164576
- Molecular Formula
- C8H9N3O3
- Molecular Weight
- 195.064391148 g/mol
- Structure
-
- IUPAC Name
- 1-methyl-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C8H9N3O3/c1-9-8(12)10-6-2-4-7(5-3-6)11(13)14/h2-5H,1H3,(H2,9,10,12)
- InChI Key
- KLRUCOUQQILQEI-UHFFFAOYSA-N
- SMILES
- CNC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000012505397
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.27 Å2 | LogP | 1.356 |
| LogS | -2.893 | LogD | 1.59 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.03 | Pgp substrate | 0.062 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.559 | Caco-2 | -4.803 |
| MDCK | -4.83 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.68 | PPB | 64.775 |
| VD | 0.501 | Fu | 0.449 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.993 | CYP1A2 substrate | 0.789 |
| CYP2A6 substrate | 0.885 | CYP2B6 substrate | 0.596 |
| CYP2C19 inhibitor | 0.388 | CYP2C19 substrate | 0.829 |
| CYP2C8 substrate | 0.805 | CYP2C9 inhibitor | 0.119 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.946 | CYP2E1 substrate | 0.861 |
| CYP3A4 inhibitor | 0.044 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.412 | CL | 7.257 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.909 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.399 |
| FDAMDD | 0.136 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.784 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.788 | Respiratory Toxicity | 0.527 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.392 | IGC50 | 2.471 |
| LC50FM | 3.362 | LC50DM | 3.9 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.122 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.824 | NR-Aromatase | 0.034 |
| NR-ER | 0.422 | NR-ER-LBD | 0.372 |
| NR-PPAR-gamma | 0.321 | SR-ARE | 0.595 |
| SR-ATAD5 | 0.423 | SR-HSE | 0.063 |
| SR-MMP | 0.329 | SR-p53 | 0.163 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.