Compound information
- Natural Products
- ZC295920
- Molecular Formula
- C10H10N4O4
- Molecular Weight
- 250.0702048 g/mol
- Structure
-
- IUPAC Name
- N-(4-nitrophenyl)-2-oxo-imidazolidine-1-carboxamide
- InChI
- InChI=1S/C10H10N4O4/c15-9-11-5-6-13(9)10(16)12-7-1-3-8(4-2-7)14(17)18/h1-4H,5-6H2,(H,11,15)(H,12,16)
- InChI Key
- YNKVNKKFWQLQDM-UHFFFAOYSA-N
- SMILES
- O=C1NCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000005513665
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 104.58 Å2 | LogP | 1.754 |
| LogS | -3.544 | LogD | 1.145 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.939 |
| HIA | 0.945 | F20 % | 0.723 |
| F30 % | 0.065 | Caco-2 | -4.918 |
| MDCK | -5.803 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.953 | PPB | 49.901 |
| VD | 0.734 | Fu | 0.466 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.578 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.579 | CYP2B6 substrate | 0.65 |
| CYP2C19 inhibitor | 0.154 | CYP2C19 substrate | 0.781 |
| CYP2C8 substrate | 0.746 | CYP2C9 inhibitor | 0.629 |
| CYP2C9 substrate | 0.968 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.914 | CYP2E1 substrate | 0.622 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.906 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.654 | CL | 5.4 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.128 | Hepatotoxicity | 0.446 |
| Mutagenicity | 0.929 | Rat Oral Acute Toxicity | 0.26 |
| FDAMDD | 0.368 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.983 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.119 | Respiratory Toxicity | 0.556 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.238 | IGC50 | 2.379 |
| LC50FM | 2.042 | LC50DM | -1.334 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.889 | NR-Aromatase | 0.031 |
| NR-ER | 0.484 | NR-ER-LBD | 0.398 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.58 |
| SR-ATAD5 | 0.543 | SR-HSE | 0.133 |
| SR-MMP | 0.435 | SR-p53 | 0.548 |
Similar covalent drugs
No similar covalent drugs found for this compound.