Compound information
- Natural Products
- ZC227273
- Molecular Formula
- C16H22N2O5S
- Molecular Weight
- 354.124942804 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
- InChI
- InChI=1S/C16H22N2O5S/c1-22-14-6-5-13(11-15(14)23-2)24(20,21)18-9-7-17(8-10-18)16(19)12-3-4-12/h5-6,11-12H,3-4,7-10H2,1-2H3
- InChI Key
- LCNFRKNEXKARNB-UHFFFAOYSA-N
- SMILES
- COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1OC
- Source
- ZINC000007898900
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 24 | Ring Count | 3 |
| Heteroatom Count | 8 | Rotatable Bond Count | 5 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 76.15 Å2 | LogP | 0.695 |
| LogS | -2.043 | LogD | 0.955 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.878 |
| HIA | 0.968 | F20 % | 0.995 |
| F30 % | 0.796 | Caco-2 | -4.498 |
| MDCK | -4.907 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.993 | PPB | 86.585 |
| VD | 0.601 | Fu | 0.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.417 |
| CYP2A6 substrate | 0.374 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.297 | CYP2C19 substrate | 0.669 |
| CYP2C8 substrate | 0.611 | CYP2C9 inhibitor | 0.055 |
| CYP2C9 substrate | 0.937 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.429 | CYP2E1 substrate | 0.259 |
| CYP3A4 inhibitor | 0.31 | CYP3A4 substrate | 0.987 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.426 | CL | 4.417 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.962 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.152 |
| FDAMDD | 0.33 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.699 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.217 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.437 | IGC50 | 2.099 |
| LC50FM | -6.26 | LC50DM | 0.928 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.445 | NR-AR-LBD | 0.285 |
| NR-AhR | 0.022 | NR-Aromatase | 0.051 |
| NR-ER | 0.367 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.113 | SR-ARE | 0.246 |
| SR-ATAD5 | 0.306 | SR-HSE | 0.052 |
| SR-MMP | 0.013 | SR-p53 | 0.037 |
Similar covalent drugs
No similar covalent drugs found for this compound.