Compound information
- Natural Products
- ZC1648329
- Molecular Formula
- C15H13N3O4
- Molecular Weight
- 299.090605896 g/mol
- Structure
-
- IUPAC Name
- 1-(4-acetylphenyl)-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C15H13N3O4/c1-10(19)11-2-4-12(5-3-11)16-15(20)17-13-6-8-14(9-7-13)18(21)22/h2-9H,1H3,(H2,16,17,20)
- InChI Key
- PRUOACHZKGXVIJ-UHFFFAOYSA-N
- SMILES
- CC(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
- Source
- ZINC000004079355
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 101.34 Å2 | LogP | 2.842 |
| LogS | -4.644 | LogD | 2.925 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.081 | Pgp substrate | 0.092 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.425 | Caco-2 | -4.548 |
| MDCK | -4.666 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.484 | PPB | 89.858 |
| VD | 0.426 | Fu | 1.718 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.695 | CYP1A2 substrate | 0.756 |
| CYP2A6 substrate | 0.78 | CYP2B6 substrate | 0.474 |
| CYP2C19 inhibitor | 0.792 | CYP2C19 substrate | 0.904 |
| CYP2C8 substrate | 0.886 | CYP2C9 inhibitor | 0.56 |
| CYP2C9 substrate | 0.978 | CYP2D6 inhibitor | 0.648 |
| CYP2D6 substrate | 0.84 | CYP2E1 substrate | 0.556 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.321 | CL | 1.985 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.067 | Hepatotoxicity | 0.954 |
| Mutagenicity | 0.168 | Rat Oral Acute Toxicity | 0.112 |
| FDAMDD | 0.439 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.66 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.605 | Respiratory Toxicity | 0.842 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.19 | IGC50 | 2.935 |
| LC50FM | 4.615 | LC50DM | 4.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.377 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.904 | NR-Aromatase | 0.042 |
| NR-ER | 0.743 | NR-ER-LBD | 0.649 |
| NR-PPAR-gamma | 0.609 | SR-ARE | 0.84 |
| SR-ATAD5 | 0.671 | SR-HSE | 0.086 |
| SR-MMP | 0.964 | SR-p53 | 0.832 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.