Compound information
- Natural Products
- ZC1799088
- Molecular Formula
- C14H10Cl2N4O4
- Molecular Weight
- 368.00791016 g/mol
- Structure
-
- IUPAC Name
- 1-[(2,5-dichlorobenzoyl)amino]-3-(4-nitrophenyl)urea
- InChI
- InChI=1S/C14H10Cl2N4O4/c15-8-1-6-12(16)11(7-8)13(21)18-19-14(22)17-9-2-4-10(5-3-9)20(23)24/h1-7H,(H,18,21)(H2,17,19,22)
- InChI Key
- DGIFNAMASYCWGH-UHFFFAOYSA-N
- SMILES
- O=C(NNC(=O)c1cc(Cl)ccc1Cl)Nc1ccc([N+](=O)[O-])cc1
- Source
- ZINC000040161261
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 2 |
| Heteroatom Count | 10 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 113.37 Å2 | LogP | 3.063 |
| LogS | -5.298 | LogD | 2.97 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.042 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.946 | Caco-2 | -4.895 |
| MDCK | -4.892 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.135 | PPB | 99.46 |
| VD | 0.504 | Fu | 1.615 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.769 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.655 |
| CYP2C19 inhibitor | 0.596 | CYP2C19 substrate | 0.924 |
| CYP2C8 substrate | 0.911 | CYP2C9 inhibitor | 0.743 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.629 |
| CYP3A4 inhibitor | 0.297 | CYP3A4 substrate | 0.995 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.139 | CL | 1.69 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.644 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.962 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.644 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.86 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.041 | Respiratory Toxicity | 0.659 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.429 | IGC50 | 4.063 |
| LC50FM | 5.092 | LC50DM | 6.439 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.261 | NR-AR-LBD | 0.3 |
| NR-AhR | 0.97 | NR-Aromatase | 0.056 |
| NR-ER | 0.7 | NR-ER-LBD | 0.549 |
| NR-PPAR-gamma | 0.605 | SR-ARE | 0.892 |
| SR-ATAD5 | 0.622 | SR-HSE | 0.092 |
| SR-MMP | 0.975 | SR-p53 | 0.816 |
Similar covalent drugs
No similar covalent drugs found for this compound.