Compound information
- Natural Products
- ZC2406576
- Molecular Formula
- C16H17Cl2N3O3S
- Molecular Weight
- 401.036767764 g/mol
- Structure
-
- IUPAC Name
- 1-(3,4-dichlorophenyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
- InChI
- InChI=1S/C16H17Cl2N3O3S/c1-21(2)25(23,24)15-6-4-3-5-11(15)10-19-16(22)20-12-7-8-13(17)14(18)9-12/h3-9H,10H2,1-2H3,(H2,19,20,22)
- InChI Key
- IDOGODJMPUKWFC-UHFFFAOYSA-N
- SMILES
- CN(C)S(=O)(=O)c1ccccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
- Source
- ZINC000010464231
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 9 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 3.488 |
| LogS | -4.325 | LogD | 3.419 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.84 | Pgp substrate | 0.982 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.878 | Caco-2 | -4.873 |
| MDCK | -4.687 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.07 | PPB | 101.015 |
| VD | 0.869 | Fu | 1.691 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.936 | CYP1A2 substrate | 0.821 |
| CYP2A6 substrate | 0.72 | CYP2B6 substrate | 0.731 |
| CYP2C19 inhibitor | 0.955 | CYP2C19 substrate | 0.951 |
| CYP2C8 substrate | 0.949 | CYP2C9 inhibitor | 0.917 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.776 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.929 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.306 | CL | 6.25 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.06 |
| FDAMDD | 0.427 | Skin Sensitization | 0.942 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.532 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.05 | IGC50 | 4.144 |
| LC50FM | 4.189 | LC50DM | 4.269 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.243 |
| NR-AhR | 0.717 | NR-Aromatase | 0.896 |
| NR-ER | 0.373 | NR-ER-LBD | 0.365 |
| NR-PPAR-gamma | 0.503 | SR-ARE | 0.76 |
| SR-ATAD5 | 0.412 | SR-HSE | 0.059 |
| SR-MMP | 0.9 | SR-p53 | 0.333 |
Similar covalent drugs
No similar covalent drugs found for this compound.