Compound information
- Natural Products
- ZC2652665
- Molecular Formula
- C19H22ClN3O3S
- Molecular Weight
- 407.107040244 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)-3-[4-methyl-3-(1-piperidylsulfonyl)phenyl]urea
- InChI
- InChI=1S/C19H22ClN3O3S/c1-14-5-8-17(22-19(24)21-16-9-6-15(20)7-10-16)13-18(14)27(25,26)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12H2,1H3,(H2,21,22,24)
- InChI Key
- QKZLRYQSJBXLBT-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000005027901
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 27 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 4.635 |
| LogS | -6.189 | LogD | 4.01 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.167 | Pgp substrate | 0.749 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.971 | Caco-2 | -4.955 |
| MDCK | -4.775 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.013 | PPB | 99.807 |
| VD | 0.713 | Fu | 1.731 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.959 | CYP1A2 substrate | 0.764 |
| CYP2A6 substrate | 0.546 | CYP2B6 substrate | 0.496 |
| CYP2C19 inhibitor | 0.906 | CYP2C19 substrate | 0.927 |
| CYP2C8 substrate | 0.903 | CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.857 |
| CYP2D6 substrate | 0.959 | CYP2E1 substrate | 0.703 |
| CYP3A4 inhibitor | 0.383 | CYP3A4 substrate | 0.993 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.286 | CL | 7.466 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.268 |
| FDAMDD | 0.455 | Skin Sensitization | 0.627 |
| Carcinogenicity | 0.136 | Eye Corrosion | 0.004 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.499 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.868 | IGC50 | 3.921 |
| LC50FM | 4.178 | LC50DM | 4.747 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.164 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.634 | NR-Aromatase | 0.874 |
| NR-ER | 0.433 | NR-ER-LBD | 0.401 |
| NR-PPAR-gamma | 0.532 | SR-ARE | 0.866 |
| SR-ATAD5 | 0.411 | SR-HSE | 0.047 |
| SR-MMP | 0.968 | SR-p53 | 0.621 |
Similar covalent drugs
No similar covalent drugs found for this compound.