Compound information
- Natural Products
- ZC1647313
- Molecular Formula
- C13H11N3O3
- Molecular Weight
- 257.080041212 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-phenyl-urea
- InChI
- InChI=1S/C13H11N3O3/c17-13(14-10-4-2-1-3-5-10)15-11-6-8-12(9-7-11)16(18)19/h1-9H,(H2,14,15,17)
- InChI Key
- QHHPMKKJBURYIQ-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004582966
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 6 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 84.27 Å2 | LogP | 3.107 |
| LogS | -4.762 | LogD | 3.266 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.063 |
| HIA | 0.966 | F20 % | 0.994 |
| F30 % | 0.641 | Caco-2 | -4.728 |
| MDCK | -4.719 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.086 | PPB | 95.222 |
| VD | 0.375 | Fu | 1.688 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.762 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.484 |
| CYP2C19 inhibitor | 0.921 | CYP2C19 substrate | 0.887 |
| CYP2C8 substrate | 0.843 | CYP2C9 inhibitor | 0.845 |
| CYP2C9 substrate | 0.969 | CYP2D6 inhibitor | 0.911 |
| CYP2D6 substrate | 0.724 | CYP2E1 substrate | 0.682 |
| CYP3A4 inhibitor | 0.072 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.372 | CL | 5.928 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.04 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.116 | Rat Oral Acute Toxicity | 0.31 |
| FDAMDD | 0.262 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.85 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.828 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.836 | IGC50 | 3.649 |
| LC50FM | 4.292 | LC50DM | 3.914 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.329 | NR-AR-LBD | 0.23 |
| NR-AhR | 0.956 | NR-Aromatase | 0.06 |
| NR-ER | 0.773 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.534 | SR-ARE | 0.859 |
| SR-ATAD5 | 0.583 | SR-HSE | 0.131 |
| SR-MMP | 0.965 | SR-p53 | 0.753 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.