Compound information
- Natural Products
- ZC1421275
- Molecular Formula
- C19H23N3O3S
- Molecular Weight
- 373.146012596 g/mol
- Structure
-
- IUPAC Name
- 1-[[1-(benzenesulfonyl)-4-piperidyl]methyl]-3-phenyl-urea
- InChI
- InChI=1S/C19H23N3O3S/c23-19(21-17-7-3-1-4-8-17)20-15-16-11-13-22(14-12-16)26(24,25)18-9-5-2-6-10-18/h1-10,16H,11-15H2,(H2,20,21,23)
- InChI Key
- DIZLHJOXELQNCK-UHFFFAOYSA-N
- SMILES
- O=C(NCC1CCN(S(=O)(=O)c2ccccc2)CC1)Nc1ccccc1
- Source
- ZINC000001030293
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 78.51 Å2 | LogP | 2.972 |
| LogS | -4.222 | LogD | 3.479 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.803 |
| HIA | 0.968 | F20 % | 0.994 |
| F30 % | 0.68 | Caco-2 | -5.018 |
| MDCK | -5.156 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.073 | PPB | 95.062 |
| VD | 0.616 | Fu | 1.336 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.466 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.649 | CYP2B6 substrate | 0.642 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.75 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.554 |
| CYP2C9 substrate | 0.997 | CYP2D6 inhibitor | 0.865 |
| CYP2D6 substrate | 0.939 | CYP2E1 substrate | 0.428 |
| CYP3A4 inhibitor | 0.034 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.384 | CL | 4.563 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.068 | Hepatotoxicity | 0.807 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.053 |
| FDAMDD | 0.294 | Skin Sensitization | 0.049 |
| Carcinogenicity | 0.133 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.483 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.284 | IGC50 | 3.653 |
| LC50FM | 2.435 | LC50DM | 3.037 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.17 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.033 | NR-Aromatase | 0.263 |
| NR-ER | 0.321 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.165 | SR-ARE | 0.646 |
| SR-ATAD5 | 0.34 | SR-HSE | 0.061 |
| SR-MMP | 0.089 | SR-p53 | 0.029 |
Similar covalent drugs
No similar covalent drugs found for this compound.