Compound information
- Natural Products
- ZC254695
- Molecular Formula
- C9H11N3O3
- Molecular Weight
- 209.080041212 g/mol
- Structure
-
- IUPAC Name
- 1,1-dimethyl-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C9H11N3O3/c1-11(2)9(13)10-7-3-5-8(6-4-7)12(14)15/h3-6H,1-2H3,(H,10,13)
- InChI Key
- UPFXGZRGZGFYDC-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005508875
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.48 Å2 | LogP | 1.259 |
| LogS | -2.412 | LogD | 1.57 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.287 |
| HIA | 0.967 | F20 % | 0.984 |
| F30 % | 0.606 | Caco-2 | -4.729 |
| MDCK | -4.874 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.915 | PPB | 63.938 |
| VD | 0.608 | Fu | 0.524 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.798 | CYP1A2 substrate | 0.77 |
| CYP2A6 substrate | 0.923 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.118 | CYP2C19 substrate | 0.875 |
| CYP2C8 substrate | 0.829 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.958 | CYP2E1 substrate | 0.985 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.413 | CL | 7.958 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.086 | Hepatotoxicity | 0.961 |
| Mutagenicity | 0.074 | Rat Oral Acute Toxicity | 0.455 |
| FDAMDD | 0.079 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.942 | Eye Corrosion | 0.015 |
| Eye Irritation | 0.963 | Respiratory Toxicity | 0.709 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.738 | IGC50 | 2.734 |
| LC50FM | 3.494 | LC50DM | 2.882 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.94 | NR-Aromatase | 0.194 |
| NR-ER | 0.604 | NR-ER-LBD | 0.436 |
| NR-PPAR-gamma | 0.344 | SR-ARE | 0.608 |
| SR-ATAD5 | 0.569 | SR-HSE | 0.093 |
| SR-MMP | 0.705 | SR-p53 | 0.44 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.