Compound information
- Natural Products
- ZC1092506
- Molecular Formula
- C13H11N3O4
- Molecular Weight
- 273.074955832 g/mol
- Structure
-
- IUPAC Name
- 1-(4-hydroxyphenyl)-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C13H11N3O4/c17-12-7-3-10(4-8-12)15-13(18)14-9-1-5-11(6-2-9)16(19)20/h1-8,17H,(H2,14,15,18)
- InChI Key
- LRYCQZLEQDICCG-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc(O)cc1)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000033835370
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 104.5 Å2 | LogP | 2.753 |
| LogS | -4.308 | LogD | 3.029 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.018 |
| HIA | 0.97 | F20 % | 0.98 |
| F30 % | 0.368 | Caco-2 | -4.918 |
| MDCK | -5.083 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.167 | PPB | 25.756 |
| VD | 0.54 | Fu | 1.002 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.763 | CYP1A2 substrate | 0.734 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.403 |
| CYP2C19 inhibitor | 0.772 | CYP2C19 substrate | 0.844 |
| CYP2C8 substrate | 0.861 | CYP2C9 inhibitor | 0.624 |
| CYP2C9 substrate | 0.981 | CYP2D6 inhibitor | 0.668 |
| CYP2D6 substrate | 0.73 | CYP2E1 substrate | 0.542 |
| CYP3A4 inhibitor | 0.234 | CYP3A4 substrate | 0.949 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.762 | CL | 8.822 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.175 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.147 | Rat Oral Acute Toxicity | 0.385 |
| FDAMDD | 0.32 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.918 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.748 | Respiratory Toxicity | 0.914 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.404 | IGC50 | 3.408 |
| LC50FM | 4.571 | LC50DM | 4.046 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.467 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.961 | NR-Aromatase | 0.063 |
| NR-ER | 0.875 | NR-ER-LBD | 0.823 |
| NR-PPAR-gamma | 0.559 | SR-ARE | 0.931 |
| SR-ATAD5 | 0.699 | SR-HSE | 0.134 |
| SR-MMP | 0.989 | SR-p53 | 0.86 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.