Compound information
- Natural Products
- ZC1663421
- Molecular Formula
- C13H10N4O5
- Molecular Weight
- 302.06511942 g/mol
- Structure
-
- IUPAC Name
- 1,3-bis(4-nitrophenyl)urea
- InChI
- InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
- InChI Key
- JEZZOKXIXNSKQD-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000003843105
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 127.41 Å2 | LogP | 2.956 |
| LogS | -5.684 | LogD | 2.821 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.073 | Pgp substrate | 0.091 |
| HIA | 0.969 | F20 % | 0.994 |
| F30 % | 0.547 | Caco-2 | -5.032 |
| MDCK | -4.778 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 89.5 |
| VD | 0.462 | Fu | 1.399 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.097 | CYP1A2 substrate | 0.737 |
| CYP2A6 substrate | 0.799 | CYP2B6 substrate | 0.461 |
| CYP2C19 inhibitor | 0.858 | CYP2C19 substrate | 0.9 |
| CYP2C8 substrate | 0.894 | CYP2C9 inhibitor | 0.778 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.736 |
| CYP2D6 substrate | 0.774 | CYP2E1 substrate | 0.437 |
| CYP3A4 inhibitor | 0.187 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.139 | CL | 2.853 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.686 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.563 | Rat Oral Acute Toxicity | 0.549 |
| FDAMDD | 0.366 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.563 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.729 | Respiratory Toxicity | 0.966 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.552 | IGC50 | 3.131 |
| LC50FM | 4.935 | LC50DM | 4.036 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.484 | NR-AR-LBD | 0.353 |
| NR-AhR | 0.956 | NR-Aromatase | 0.11 |
| NR-ER | 0.75 | NR-ER-LBD | 0.69 |
| NR-PPAR-gamma | 0.625 | SR-ARE | 0.905 |
| SR-ATAD5 | 0.647 | SR-HSE | 0.132 |
| SR-MMP | 0.979 | SR-p53 | 0.851 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.