Compound information
- Natural Products
- ZC164558
- Molecular Formula
- C7H7N3O3
- Molecular Weight
- 181.048741084 g/mol
- Structure
-
- IUPAC Name
- (4-nitrophenyl)urea
- InChI
- InChI=1S/C7H7N3O3/c8-7(11)9-5-1-3-6(4-2-5)10(12)13/h1-4H,(H3,8,9,11)
- InChI Key
- LXXTVGKSGJADFU-UHFFFAOYSA-N
- SMILES
- NC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005339729
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 98.26 Å2 | LogP | 1.151 |
| LogS | -2.204 | LogD | 1.311 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.092 | Pgp substrate | 0.008 |
| HIA | 0.97 | F20 % | 0.994 |
| F30 % | 0.957 | Caco-2 | -4.765 |
| MDCK | -4.798 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.934 | PPB | 65.639 |
| VD | 0.686 | Fu | 0.103 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.243 | CYP1A2 substrate | 0.784 |
| CYP2A6 substrate | 0.848 | CYP2B6 substrate | 0.496 |
| CYP2C19 inhibitor | 0.138 | CYP2C19 substrate | 0.811 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.141 |
| CYP2C9 substrate | 0.976 | CYP2D6 inhibitor | 0.152 |
| CYP2D6 substrate | 0.529 | CYP2E1 substrate | 0.814 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.896 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.099 | CL | 6.448 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.045 | Hepatotoxicity | 0.881 |
| Mutagenicity | 0.708 | Rat Oral Acute Toxicity | 0.235 |
| FDAMDD | 0.136 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.634 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.884 | Respiratory Toxicity | 0.582 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.345 | IGC50 | 2.793 |
| LC50FM | 3.037 | LC50DM | 3.842 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.267 | NR-Aromatase | 0.029 |
| NR-ER | 0.384 | NR-ER-LBD | 0.453 |
| NR-PPAR-gamma | 0.391 | SR-ARE | 0.543 |
| SR-ATAD5 | 0.442 | SR-HSE | 0.086 |
| SR-MMP | 0.489 | SR-p53 | 0.447 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.