Compound information
- Natural Products
- ZC154624
- Molecular Formula
- C15H20N2O4S
- Molecular Weight
- 324.11437812 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C15H20N2O4S/c1-21-13-4-6-14(7-5-13)22(19,20)17-10-8-16(9-11-17)15(18)12-2-3-12/h4-7,12H,2-3,8-11H2,1H3
- InChI Key
- JSCHSMXAVRXNTF-UHFFFAOYSA-N
- SMILES
- COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1
- Source
- ZINC000000414005
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 66.92 Å2 | LogP | 0.859 |
| LogS | -2.339 | LogD | 1.381 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.671 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.851 | Caco-2 | -4.462 |
| MDCK | -4.822 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.915 | PPB | 86.567 |
| VD | 0.433 | Fu | 0.763 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.01 | CYP1A2 substrate | 0.378 |
| CYP2A6 substrate | 0.446 | CYP2B6 substrate | 0.653 |
| CYP2C19 inhibitor | 0.437 | CYP2C19 substrate | 0.771 |
| CYP2C8 substrate | 0.622 | CYP2C9 inhibitor | 0.111 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.782 | CYP2E1 substrate | 0.388 |
| CYP3A4 inhibitor | 0.212 | CYP3A4 substrate | 0.969 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.221 | CL | 6.346 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.149 | Hepatotoxicity | 0.96 |
| Mutagenicity | 0.009 | Rat Oral Acute Toxicity | 0.207 |
| FDAMDD | 0.545 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.468 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.152 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.566 | IGC50 | 2.481 |
| LC50FM | -6.904 | LC50DM | 0.541 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.295 | NR-AR-LBD | 0.314 |
| NR-AhR | 0.023 | NR-Aromatase | 0.116 |
| NR-ER | 0.357 | NR-ER-LBD | 0.366 |
| NR-PPAR-gamma | 0.14 | SR-ARE | 0.228 |
| SR-ATAD5 | 0.304 | SR-HSE | 0.073 |
| SR-MMP | 0.011 | SR-p53 | 0.032 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.