Compound information
- Natural Products
- ZC691817
- Molecular Formula
- C17H24N2O5S
- Molecular Weight
- 368.140592868 g/mol
- Structure
-
- IUPAC Name
- N-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-piperidyl]methyl]prop-2-enamide
- InChI
- InChI=1S/C17H24N2O5S/c1-4-17(20)18-12-13-7-9-19(10-8-13)25(21,22)14-5-6-15(23-2)16(11-14)24-3/h4-6,11,13H,1,7-10,12H2,2-3H3,(H,18,20)
- InChI Key
- NPTMFLBLDFBBBK-UHFFFAOYSA-N
- SMILES
- C=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(OC)c(OC)c2)CC1
- Source
- ZINC001356509261
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 25 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 84.94 Å2 | LogP | 1.609 |
| LogS | -3.178 | LogD | 1.784 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.989 |
| HIA | 0.965 | F20 % | 0.994 |
| F30 % | 0.193 | Caco-2 | -4.925 |
| MDCK | -4.905 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.922 | PPB | 87.59 |
| VD | 0.442 | Fu | 0.783 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.036 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.39 | CYP2B6 substrate | 0.563 |
| CYP2C19 inhibitor | 0.209 | CYP2C19 substrate | 0.69 |
| CYP2C8 substrate | 0.665 | CYP2C9 inhibitor | 0.033 |
| CYP2C9 substrate | 0.794 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.794 | CYP2E1 substrate | 0.29 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.925 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.508 | CL | 5.977 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.779 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.259 | Skin Sensitization | 0.485 |
| Carcinogenicity | 0.125 | Eye Corrosion | 0.01 |
| Eye Irritation | 0.291 | Respiratory Toxicity | 0.219 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.317 | IGC50 | 2.44 |
| LC50FM | 1.494 | LC50DM | 3.632 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.298 | NR-AR-LBD | 0.281 |
| NR-AhR | 0.004 | NR-Aromatase | 0.081 |
| NR-ER | 0.279 | NR-ER-LBD | 0.346 |
| NR-PPAR-gamma | 0.176 | SR-ARE | 0.62 |
| SR-ATAD5 | 0.33 | SR-HSE | 0.045 |
| SR-MMP | 0.024 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.