Compound information
- Natural Products
- ZC1092509
- Molecular Formula
- C12H10N4O3
- Molecular Weight
- 258.07529018 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-(4-pyridyl)urea
- InChI
- InChI=1S/C12H10N4O3/c17-12(15-10-5-7-13-8-6-10)14-9-1-3-11(4-2-9)16(18)19/h1-8H,(H2,13,14,15,17)
- InChI Key
- NJDNPPDDOKMOCI-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000004677782
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 97.16 Å2 | LogP | 2.051 |
| LogS | -3.569 | LogD | 2.444 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.075 | Pgp substrate | 0.012 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.691 | Caco-2 | -4.834 |
| MDCK | -4.765 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.26 | PPB | 79.596 |
| VD | 0.27 | Fu | 0.706 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.8 | CYP2B6 substrate | 0.514 |
| CYP2C19 inhibitor | 0.867 | CYP2C19 substrate | 0.899 |
| CYP2C8 substrate | 0.848 | CYP2C9 inhibitor | 0.835 |
| CYP2C9 substrate | 0.979 | CYP2D6 inhibitor | 0.933 |
| CYP2D6 substrate | 0.719 | CYP2E1 substrate | 0.712 |
| CYP3A4 inhibitor | 0.178 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.44 | CL | 5.597 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.457 | Hepatotoxicity | 0.874 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.696 |
| FDAMDD | 0.403 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.472 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.583 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.034 | IGC50 | 2.832 |
| LC50FM | 3.662 | LC50DM | 3.96 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.26 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.94 | NR-Aromatase | 0.183 |
| NR-ER | 0.691 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.523 | SR-ARE | 0.884 |
| SR-ATAD5 | 0.628 | SR-HSE | 0.106 |
| SR-MMP | 0.96 | SR-p53 | 0.797 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.