Compound information
- Natural Products
- ZC1344839
- Molecular Formula
- C15H21ClN2O3S
- Molecular Weight
- 344.096141212 g/mol
- Structure
-
- IUPAC Name
- N-[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C15H21ClN2O3S/c1-12-6-7-13(17-15(19)11-16)10-14(12)22(20,21)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3,(H,17,19)
- InChI Key
- CMPYPKOWJCBPRI-UHFFFAOYSA-N
- SMILES
- Cc1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCCCCC1
- Source
- ZINC000003885226
Warheads
- Halohydrocarbon
-
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 | 66.48 Å2 | LogP | 3.092 |
| LogS | -4.227 | LogD | 2.929 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.02 | Pgp substrate | 0.019 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.97 | Caco-2 | -5.283 |
| MDCK | -4.689 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.657 | PPB | 96.783 |
| VD | 1.118 | Fu | 1.089 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.786 | CYP1A2 substrate | 0.602 |
| CYP2A6 substrate | 0.661 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.945 | CYP2C19 substrate | 0.86 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.835 |
| CYP2C9 substrate | 0.302 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.518 | CYP2E1 substrate | 0.413 |
| CYP3A4 inhibitor | 0.438 | CYP3A4 substrate | 0.98 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.378 | CL | 9.095 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.426 | Hepatotoxicity | 0.865 |
| Mutagenicity | 0.117 | Rat Oral Acute Toxicity | 0.059 |
| FDAMDD | 0.323 | Skin Sensitization | 0.788 |
| Carcinogenicity | 0.237 | Eye Corrosion | 0.034 |
| Eye Irritation | 0.054 | Respiratory Toxicity | 0.824 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.598 | IGC50 | 3.558 |
| LC50FM | 4.287 | LC50DM | 4.899 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.474 |
| NR-AhR | 0.321 | NR-Aromatase | 0.921 |
| NR-ER | 0.466 | NR-ER-LBD | 0.593 |
| NR-PPAR-gamma | 0.894 | SR-ARE | 0.976 |
| SR-ATAD5 | 0.641 | SR-HSE | 0.751 |
| SR-MMP | 0.703 | SR-p53 | 0.819 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.