Compound information
- Natural Products
- ZC718167
- Molecular Formula
- C22H31N3O5S
- Molecular Weight
- 449.198442092 g/mol
- Structure
-
- IUPAC Name
- cyclopropyl-[4-[1-(4-ethoxyphenyl)sulfonylpiperidine-4-carbonyl]piperazin-1-yl]methanone
- InChI
- InChI=1S/C22H31N3O5S/c1-2-30-19-5-7-20(8-6-19)31(28,29)25-11-9-18(10-12-25)22(27)24-15-13-23(14-16-24)21(26)17-3-4-17/h5-8,17-18H,2-4,9-16H2,1H3
- InChI Key
- XMMOUICWJHFGGG-UHFFFAOYSA-N
- SMILES
- CCOc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(C(=O)C4CC4)CC3)CC2)cc1
- Source
- ZINC000009767799
Warheads
- Cyclopropane
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 31 | Ring Count | 4 |
| Heteroatom Count | 9 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 87.23 Å2 | LogP | 1.741 |
| LogS | -3.6 | LogD | 1.887 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.997 |
| HIA | 0.972 | F20 % | 0.993 |
| F30 % | 0.451 | Caco-2 | -4.591 |
| MDCK | -4.834 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.179 | PPB | 86.792 |
| VD | 0.907 | Fu | 0.9 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.349 |
| CYP2A6 substrate | 0.31 | CYP2B6 substrate | 0.687 |
| CYP2C19 inhibitor | 0.149 | CYP2C19 substrate | 0.63 |
| CYP2C8 substrate | 0.534 | CYP2C9 inhibitor | 0.288 |
| CYP2C9 substrate | 0.669 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.39 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.238 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.165 | CL | 3.28 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.026 | Hepatotoxicity | 0.833 |
| Mutagenicity | 0.048 | Rat Oral Acute Toxicity | 0.659 |
| FDAMDD | 0.714 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.046 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.051 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.195 | IGC50 | 2.54 |
| LC50FM | -20.73 | LC50DM | -2.731 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.343 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.094 | NR-Aromatase | 0.026 |
| NR-ER | 0.335 | NR-ER-LBD | 0.41 |
| NR-PPAR-gamma | 0.105 | SR-ARE | 0.62 |
| SR-ATAD5 | 0.256 | SR-HSE | 0.141 |
| SR-MMP | 0.01 | SR-p53 | 0.088 |
Similar covalent drugs
No similar covalent drugs found for this compound.