Compound information
- Natural Products
- ZC53429
- Molecular Formula
- C7H8N4O3
- Molecular Weight
- 196.059640116 g/mol
- Structure
-
- IUPAC Name
- 1-amino-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C7H8N4O3/c8-10-7(12)9-5-1-3-6(4-2-5)11(13)14/h1-4H,8H2,(H2,9,10,12)
- InChI Key
- CEUOXWYHCUEFHS-UHFFFAOYSA-N
- SMILES
- NNC(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000039233874
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 110.29 Å2 | LogP | 0.088 |
| LogS | -2.547 | LogD | 0.967 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.044 |
| HIA | 0.97 | F20 % | 0.992 |
| F30 % | 0.513 | Caco-2 | -4.787 |
| MDCK | -4.856 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.853 | PPB | 23.768 |
| VD | 0.689 | Fu | 0.273 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.99 | CYP1A2 substrate | 0.799 |
| CYP2A6 substrate | 0.887 | CYP2B6 substrate | 0.591 |
| CYP2C19 inhibitor | 0.14 | CYP2C19 substrate | 0.827 |
| CYP2C8 substrate | 0.809 | CYP2C9 inhibitor | 0.166 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.95 | CYP2E1 substrate | 0.887 |
| CYP3A4 inhibitor | 0.31 | CYP3A4 substrate | 0.964 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.413 | CL | 7.474 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.07 | Hepatotoxicity | 0.982 |
| Mutagenicity | 0.112 | Rat Oral Acute Toxicity | 0.728 |
| FDAMDD | 0.148 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.898 | Respiratory Toxicity | 0.9 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.016 | IGC50 | 3.191 |
| LC50FM | 3.567 | LC50DM | 3.892 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.129 | NR-AR-LBD | 0.251 |
| NR-AhR | 0.975 | NR-Aromatase | 0.03 |
| NR-ER | 0.497 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.325 | SR-ARE | 0.659 |
| SR-ATAD5 | 0.485 | SR-HSE | 0.082 |
| SR-MMP | 0.469 | SR-p53 | 0.247 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.