Compound information
- Natural Products
- ZC997473
- Molecular Formula
- C16H16N6O6
- Molecular Weight
- 388.113132232 g/mol
- Structure
-
- IUPAC Name
- 1-(4-nitrophenyl)-3-[2-[(4-nitrophenyl)carbamoylamino]ethyl]urea
- InChI
- InChI=1S/C16H16N6O6/c23-15(19-11-1-5-13(6-2-11)21(25)26)17-9-10-18-16(24)20-12-3-7-14(8-4-12)22(27)28/h1-8H,9-10H2,(H2,17,19,23)(H2,18,20,24)
- InChI Key
- VWZBIRMCSPGXES-UHFFFAOYSA-N
- SMILES
- O=C(NCCNC(=O)Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000009065023
Warheads
- Urea carbonyl
-
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 2 |
| Heteroatom Count | 12 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 4 |
| Topological Polar Surface Area | 168.54 Å2 | LogP | 2.24 |
| LogS | -5.745 | LogD | 2.405 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.038 | Pgp substrate | 0.91 |
| HIA | 0.961 | F20 % | 0.682 |
| F30 % | 0.031 | Caco-2 | -5.564 |
| MDCK | -5.424 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.005 | PPB | 35.574 |
| VD | 0.925 | Fu | 1.348 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.009 | CYP1A2 substrate | 0.667 |
| CYP2A6 substrate | 0.54 | CYP2B6 substrate | 0.448 |
| CYP2C19 inhibitor | 0.782 | CYP2C19 substrate | 0.828 |
| CYP2C8 substrate | 0.854 | CYP2C9 inhibitor | 0.564 |
| CYP2C9 substrate | 0.986 | CYP2D6 inhibitor | 0.633 |
| CYP2D6 substrate | 0.94 | CYP2E1 substrate | 0.324 |
| CYP3A4 inhibitor | 0.202 | CYP3A4 substrate | 0.943 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.181 | CL | 3.386 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.848 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.514 | Rat Oral Acute Toxicity | 0.511 |
| FDAMDD | 0.716 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.363 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.06 | Respiratory Toxicity | 0.534 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.096 | IGC50 | 2.068 |
| LC50FM | 3.923 | LC50DM | 1.601 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.691 | NR-Aromatase | 0.024 |
| NR-ER | 0.585 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.311 | SR-ARE | 0.781 |
| SR-ATAD5 | 0.529 | SR-HSE | 0.04 |
| SR-MMP | 0.935 | SR-p53 | 0.73 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.