Compound information
- Natural Products
- ZC73611
- Molecular Formula
- C8H10N4O3
- Molecular Weight
- 210.07529018 g/mol
- Structure
-
- IUPAC Name
- 1-amino-1-methyl-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C8H10N4O3/c1-11(9)8(13)10-6-2-4-7(5-3-6)12(14)15/h2-5H,9H2,1H3,(H,10,13)
- InChI Key
- VXIUIRAHDIUEFD-UHFFFAOYSA-N
- SMILES
- CN(N)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005119289
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 101.5 Å2 | LogP | 0.626 |
| LogS | -2.446 | LogD | 1.064 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.432 |
| HIA | 0.962 | F20 % | 0.983 |
| F30 % | 0.48 | Caco-2 | -4.748 |
| MDCK | -4.948 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.936 | PPB | 55.979 |
| VD | 0.749 | Fu | 0.363 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.421 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.92 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.868 |
| CYP2C8 substrate | 0.832 | CYP2C9 inhibitor | 0.042 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.989 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.5 | CL | 7.454 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.193 | Hepatotoxicity | 0.818 |
| Mutagenicity | 0.16 | Rat Oral Acute Toxicity | 0.695 |
| FDAMDD | 0.173 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.857 | Respiratory Toxicity | 0.873 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.077 | IGC50 | 3.154 |
| LC50FM | 3.518 | LC50DM | 3.609 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.161 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.953 | NR-Aromatase | 0.052 |
| NR-ER | 0.539 | NR-ER-LBD | 0.408 |
| NR-PPAR-gamma | 0.294 | SR-ARE | 0.473 |
| SR-ATAD5 | 0.61 | SR-HSE | 0.107 |
| SR-MMP | 0.576 | SR-p53 | 0.395 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.