Compound information
- Natural Products
- ZC1092689
- Molecular Formula
- C12H10N4O3
- Molecular Weight
- 258.07529018 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-(3-pyridyl)urea
- InChI
- InChI=1S/C12H10N4O3/c17-12(15-10-2-1-7-13-8-10)14-9-3-5-11(6-4-9)16(18)19/h1-8H,(H2,14,15,17)
- InChI Key
- HLMCBZIVHLJMEE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cccnc1
- Source
- ZINC000005589222
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 | 2.139 |
| LogS | -3.489 | LogD | 2.354 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.095 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.519 | Caco-2 | -4.761 |
| MDCK | -4.836 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.201 | PPB | 78.316 |
| VD | 0.406 | Fu | 0.87 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.978 | CYP1A2 substrate | 0.793 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.537 |
| CYP2C19 inhibitor | 0.786 | CYP2C19 substrate | 0.881 |
| CYP2C8 substrate | 0.836 | CYP2C9 inhibitor | 0.778 |
| CYP2C9 substrate | 0.928 | CYP2D6 inhibitor | 0.941 |
| CYP2D6 substrate | 0.702 | CYP2E1 substrate | 0.695 |
| CYP3A4 inhibitor | 0.262 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.461 | CL | 7.18 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.226 | Hepatotoxicity | 0.817 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.569 |
| FDAMDD | 0.348 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.612 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.515 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.965 | IGC50 | 2.732 |
| LC50FM | 3.835 | LC50DM | 3.884 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.24 | NR-AR-LBD | 0.237 |
| NR-AhR | 0.944 | NR-Aromatase | 0.095 |
| NR-ER | 0.68 | NR-ER-LBD | 0.469 |
| NR-PPAR-gamma | 0.528 | SR-ARE | 0.854 |
| SR-ATAD5 | 0.603 | SR-HSE | 0.1 |
| SR-MMP | 0.954 | SR-p53 | 0.749 |
Similar covalent drugs
No similar covalent drugs found for this compound.