Compound information
- Natural Products
- ZC505738
- Molecular Formula
- C15H23N3O3S
- Molecular Weight
- 325.146012596 g/mol
- Structure
-
- IUPAC Name
- 4-(benzenesulfonamidomethyl)-N,N-dimethyl-piperidine-1-carboxamide
- InChI
- InChI=1S/C15H23N3O3S/c1-17(2)15(19)18-10-8-13(9-11-18)12-16-22(20,21)14-6-4-3-5-7-14/h3-7,13,16H,8-12H2,1-2H3
- InChI Key
- LHLARALCXMZFQL-UHFFFAOYSA-N
- SMILES
- CN(C)C(=O)N1CCC(CNS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000390830472
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 69.72 Å2 | LogP | 1.148 |
| LogS | -1.142 | LogD | 1.183 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.998 |
| HIA | 0.0 | F20 % | 0.699 |
| F30 % | 0.085 | Caco-2 | -5.598 |
| MDCK | -5.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.334 | PPB | 71.994 |
| VD | 0.368 | Fu | 0.367 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.45 |
| CYP2A6 substrate | 0.545 | CYP2B6 substrate | 0.63 |
| CYP2C19 inhibitor | 0.147 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.951 | CYP2E1 substrate | 0.522 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.996 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.28 | CL | 3.513 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.814 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.261 |
| FDAMDD | 0.501 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.017 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.393 | Respiratory Toxicity | 0.097 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.354 | IGC50 | 1.792 |
| LC50FM | 1.243 | LC50DM | 2.481 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.44 | NR-AR-LBD | 0.186 |
| NR-AhR | 0.019 | NR-Aromatase | 0.065 |
| NR-ER | 0.346 | NR-ER-LBD | 0.313 |
| NR-PPAR-gamma | 0.141 | SR-ARE | 0.117 |
| SR-ATAD5 | 0.311 | SR-HSE | 0.063 |
| SR-MMP | 0.019 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.