Compound information
- Natural Products
- ZC1081747
- Molecular Formula
- C12H10N4O3
- Molecular Weight
- 258.07529018 g/mol
- Structure
-
- IUPAC Name
- 1-(3-nitrophenyl)-3-(4-pyridyl)urea
- InChI
- InChI=1S/C12H10N4O3/c17-12(14-9-4-6-13-7-5-9)15-10-2-1-3-11(8-10)16(18)19/h1-8H,(H2,13,14,15,17)
- InChI Key
- FBWHMKSJWZYNKH-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccncc1)Nc1cccc([N+](=O)[O-])c1
- Source
- ZINC000000040582
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 | 2.143 |
| LogS | -3.495 | LogD | 2.512 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.011 |
| HIA | 0.965 | F20 % | 0.993 |
| F30 % | 0.674 | Caco-2 | -4.872 |
| MDCK | -4.708 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.393 | PPB | 87.368 |
| VD | 0.35 | Fu | 0.728 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.753 |
| CYP2A6 substrate | 0.728 | CYP2B6 substrate | 0.61 |
| CYP2C19 inhibitor | 0.959 | CYP2C19 substrate | 0.905 |
| CYP2C8 substrate | 0.841 | CYP2C9 inhibitor | 0.962 |
| CYP2C9 substrate | 0.777 | CYP2D6 inhibitor | 0.996 |
| CYP2D6 substrate | 0.819 | CYP2E1 substrate | 0.435 |
| CYP3A4 inhibitor | 0.743 | CYP3A4 substrate | 0.955 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.587 | CL | 5.443 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.176 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.694 |
| FDAMDD | 0.27 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.475 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.608 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.17 | IGC50 | 2.619 |
| LC50FM | 3.515 | LC50DM | 3.729 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.236 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.948 | NR-Aromatase | 0.107 |
| NR-ER | 0.623 | NR-ER-LBD | 0.443 |
| NR-PPAR-gamma | 0.471 | SR-ARE | 0.888 |
| SR-ATAD5 | 0.589 | SR-HSE | 0.109 |
| SR-MMP | 0.952 | SR-p53 | 0.71 |
Similar covalent drugs
No similar covalent drugs found for this compound.