Compound information
- Natural Products
- ZC875914
- Molecular Formula
- C14H19ClN2O3S
- Molecular Weight
- 330.080491148 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[4-methyl-3-(1-piperidylsulfonyl)phenyl]acetamide
- InChI
- InChI=1S/C14H19ClN2O3S/c1-11-5-6-12(16-14(18)10-15)9-13(11)21(19,20)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)
- InChI Key
- GZAZDTFCWMTGCR-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCC1
- Source
- ZINC000003885238
Warheads
- Halohydrocarbon
-
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 | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.48 Å2 | LogP | 2.626 |
| LogS | -3.817 | LogD | 2.393 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.019 |
| HIA | 0.971 | F20 % | 0.991 |
| F30 % | 0.969 | Caco-2 | -5.287 |
| MDCK | -4.761 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.58 | PPB | 95.826 |
| VD | 0.874 | Fu | 0.907 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.871 | CYP1A2 substrate | 0.623 |
| CYP2A6 substrate | 0.68 | CYP2B6 substrate | 0.608 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.874 |
| CYP2C8 substrate | 0.743 | CYP2C9 inhibitor | 0.645 |
| CYP2C9 substrate | 0.463 | CYP2D6 inhibitor | 0.095 |
| CYP2D6 substrate | 0.568 | CYP2E1 substrate | 0.362 |
| CYP3A4 inhibitor | 0.325 | CYP3A4 substrate | 0.982 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.38 | CL | 9.659 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.353 | Hepatotoxicity | 0.887 |
| Mutagenicity | 0.116 | Rat Oral Acute Toxicity | 0.051 |
| FDAMDD | 0.276 | Skin Sensitization | 0.844 |
| Carcinogenicity | 0.289 | Eye Corrosion | 0.033 |
| Eye Irritation | 0.045 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.626 | IGC50 | 3.548 |
| LC50FM | 3.975 | LC50DM | 4.895 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.485 |
| NR-AhR | 0.311 | NR-Aromatase | 0.861 |
| NR-ER | 0.443 | NR-ER-LBD | 0.58 |
| NR-PPAR-gamma | 0.882 | SR-ARE | 0.977 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.707 |
| SR-MMP | 0.473 | SR-p53 | 0.812 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.