Compound information
- Natural Products
- ZC62590
- Molecular Formula
- C9H8N6O3
- Molecular Weight
- 248.065788116 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
- InChI
- InChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-1-3-8(4-2-7)15(17)18/h1-6H,(H2,12,13,16)
- InChI Key
- WXDUQXBMDFVQDS-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)Nn1cnnc1
- Source
- ZINC000004373564
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 114.98 Å2 | LogP | 0.739 |
| LogS | -3.083 | LogD | 0.749 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.103 | Pgp substrate | 0.005 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.646 | Caco-2 | -4.629 |
| MDCK | -5.062 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.419 | PPB | 22.508 |
| VD | 0.294 | Fu | 0.243 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.947 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.275 | CYP2C19 substrate | 0.849 |
| CYP2C8 substrate | 0.792 | CYP2C9 inhibitor | 0.451 |
| CYP2C9 substrate | 0.919 | CYP2D6 inhibitor | 0.437 |
| CYP2D6 substrate | 0.545 | CYP2E1 substrate | 0.598 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.668 | CL | 8.478 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.033 | Hepatotoxicity | 0.882 |
| Mutagenicity | 0.511 | Rat Oral Acute Toxicity | 0.502 |
| FDAMDD | 0.219 | Skin Sensitization | 0.859 |
| Carcinogenicity | 0.963 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.493 | Respiratory Toxicity | 0.905 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.378 | IGC50 | 1.884 |
| LC50FM | 1.942 | LC50DM | 3.192 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.223 |
| NR-AhR | 0.545 | NR-Aromatase | 0.045 |
| NR-ER | 0.434 | NR-ER-LBD | 0.312 |
| NR-PPAR-gamma | 0.432 | SR-ARE | 0.708 |
| SR-ATAD5 | 0.487 | SR-HSE | 0.04 |
| SR-MMP | 0.727 | SR-p53 | 0.085 |
Similar covalent drugs
No similar covalent drugs found for this compound.