Compound information
- Natural Products
- ZC426507
- Molecular Formula
- C14H20N2O4S
- Molecular Weight
- 312.11437812 g/mol
- Structure
-
- IUPAC Name
- methyl 4-(benzenesulfonamidomethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C14H20N2O4S/c1-20-14(17)16-9-7-12(8-10-16)11-15-21(18,19)13-5-3-2-4-6-13/h2-6,12,15H,7-11H2,1H3
- InChI Key
- GPCGOEMSMJDRKO-UHFFFAOYSA-N
- SMILES
- COC(=O)N1CCC(CNS(=O)(=O)c2ccccc2)CC1
- Source
- ZINC000043956688
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 21 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 1.654 |
| LogS | -2.304 | LogD | 1.444 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.951 |
| HIA | 0.619 | F20 % | 0.984 |
| F30 % | 0.82 | Caco-2 | -5.44 |
| MDCK | -5.116 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.335 | PPB | 72.197 |
| VD | 0.546 | Fu | 0.531 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.015 | CYP1A2 substrate | 0.397 |
| CYP2A6 substrate | 0.464 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.46 | CYP2C19 substrate | 0.682 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.159 |
| CYP2C9 substrate | 0.977 | CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.645 | CYP2E1 substrate | 0.244 |
| CYP3A4 inhibitor | 0.055 | CYP3A4 substrate | 0.957 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.389 | CL | 2.241 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.024 | Hepatotoxicity | 0.906 |
| Mutagenicity | 0.102 | Rat Oral Acute Toxicity | 0.122 |
| FDAMDD | 0.762 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.013 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.116 | Respiratory Toxicity | 0.214 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.564 | IGC50 | 2.673 |
| LC50FM | 2.544 | LC50DM | 2.857 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.348 | NR-AR-LBD | 0.232 |
| NR-AhR | 0.012 | NR-Aromatase | 0.033 |
| NR-ER | 0.288 | NR-ER-LBD | 0.353 |
| NR-PPAR-gamma | 0.146 | SR-ARE | 0.106 |
| SR-ATAD5 | 0.306 | SR-HSE | 0.069 |
| SR-MMP | 0.015 | SR-p53 | 0.014 |
Similar covalent drugs
No similar covalent drugs found for this compound.