Compound information
- Natural Products
- ZC876274
- Molecular Formula
- C14H19ClN2O4S
- Molecular Weight
- 346.075405768 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-methoxy-3-(1-piperidylsulfonyl)phenyl]acetamide
- InChI
- InChI=1S/C14H19ClN2O4S/c1-21-12-6-5-11(16-14(18)10-15)9-13(12)22(19,20)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)
- InChI Key
- NTOOHRZZOSTNPR-UHFFFAOYSA-N
- SMILES
- COc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000003886039
Warheads
- Halohydrocarbon
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 75.71 Å2 | LogP | 2.157 |
| LogS | -3.255 | LogD | 1.755 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.01 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.949 | Caco-2 | -5.501 |
| MDCK | -5.144 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.87 | PPB | 92.858 |
| VD | 0.721 | Fu | 0.706 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.872 | CYP1A2 substrate | 0.601 |
| CYP2A6 substrate | 0.59 | CYP2B6 substrate | 0.6 |
| CYP2C19 inhibitor | 0.732 | CYP2C19 substrate | 0.841 |
| CYP2C8 substrate | 0.757 | CYP2C9 inhibitor | 0.187 |
| CYP2C9 substrate | 0.265 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.544 | CYP2E1 substrate | 0.345 |
| CYP3A4 inhibitor | 0.349 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.503 | CL | 9.701 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.573 | Hepatotoxicity | 0.898 |
| Mutagenicity | 0.05 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.266 | Skin Sensitization | 0.519 |
| Carcinogenicity | 0.326 | Eye Corrosion | 0.018 |
| Eye Irritation | 0.013 | Respiratory Toxicity | 0.865 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.56 | IGC50 | 3.873 |
| LC50FM | 3.837 | LC50DM | 4.309 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.534 |
| NR-AhR | 0.208 | NR-Aromatase | 0.668 |
| NR-ER | 0.475 | NR-ER-LBD | 0.591 |
| NR-PPAR-gamma | 0.868 | SR-ARE | 0.975 |
| SR-ATAD5 | 0.676 | SR-HSE | 0.723 |
| SR-MMP | 0.395 | SR-p53 | 0.839 |
Similar covalent drugs
No similar covalent drugs found for this compound.