Compound information
- Natural Products
- ZC685478
- Molecular Formula
- C19H24ClN3O4S
- Molecular Weight
- 425.117604928 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C19H24ClN3O4S/c1-2-18(24)21-8-6-15(7-9-21)19(25)22-10-12-23(13-11-22)28(26,27)17-5-3-4-16(20)14-17/h2-5,14-15H,1,6-13H2
- InChI Key
- CIIYSVFNBGAFCD-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)CC1
- Source
- ZINC002325889164
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 9 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 78.0 Å2 | LogP | 1.621 |
| LogS | -3.311 | LogD | 1.897 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.043 | Pgp substrate | 0.99 |
| HIA | 0.966 | F20 % | 0.992 |
| F30 % | 0.149 | Caco-2 | -4.472 |
| MDCK | -5.009 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.973 | PPB | 95.333 |
| VD | 0.53 | Fu | 1.168 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.51 |
| CYP2A6 substrate | 0.397 | CYP2B6 substrate | 0.535 |
| CYP2C19 inhibitor | 0.85 | CYP2C19 substrate | 0.748 |
| CYP2C8 substrate | 0.54 | CYP2C9 inhibitor | 0.568 |
| CYP2C9 substrate | 0.401 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.655 | CYP2E1 substrate | 0.374 |
| CYP3A4 inhibitor | 0.26 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.27 | CL | 3.306 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.789 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.683 |
| FDAMDD | 0.79 | Skin Sensitization | 0.019 |
| Carcinogenicity | 0.148 | Eye Corrosion | 0.013 |
| Eye Irritation | 0.297 | Respiratory Toxicity | 0.105 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.41 | IGC50 | 3.201 |
| LC50FM | -10.606 | LC50DM | 1.376 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.451 |
| NR-AhR | 0.022 | NR-Aromatase | 0.021 |
| NR-ER | 0.28 | NR-ER-LBD | 0.451 |
| NR-PPAR-gamma | 0.293 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.362 | SR-HSE | 0.17 |
| SR-MMP | 0.013 | SR-p53 | 0.065 |
Similar covalent drugs
No similar covalent drugs found for this compound.