Compound information
- Natural Products
- ZC1307191
- Molecular Formula
- C19H23Cl2N3O4S
- Molecular Weight
- 459.078632576 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[4-(2,6-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C19H23Cl2N3O4S/c1-2-17(25)22-8-6-14(7-9-22)19(26)23-10-12-24(13-11-23)29(27,28)18-15(20)4-3-5-16(18)21/h2-5,14H,1,6-13H2
- InChI Key
- WOGNDNGGNXMVLL-UHFFFAOYSA-N
- SMILES
- C=CC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
- Source
- ZINC002325889563
Warheads
- Acrylamide
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 29 | Ring Count | 3 |
| Heteroatom Count | 10 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 78.0 Å2 | LogP | 2.077 |
| LogS | -3.566 | LogD | 1.852 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.983 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.12 | Caco-2 | -4.739 |
| MDCK | -4.858 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.962 | PPB | 99.633 |
| VD | 0.623 | Fu | 1.223 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.469 |
| CYP2A6 substrate | 0.351 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.893 | CYP2C19 substrate | 0.659 |
| CYP2C8 substrate | 0.549 | CYP2C9 inhibitor | 0.706 |
| CYP2C9 substrate | 0.923 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.547 | CYP2E1 substrate | 0.315 |
| CYP3A4 inhibitor | 0.594 | CYP3A4 substrate | 0.999 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.436 | CL | 3.003 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.894 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.049 | Rat Oral Acute Toxicity | 0.779 |
| FDAMDD | 0.865 | Skin Sensitization | 0.034 |
| Carcinogenicity | 0.164 | Eye Corrosion | 0.011 |
| Eye Irritation | 0.155 | Respiratory Toxicity | 0.103 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.285 | IGC50 | 4.666 |
| LC50FM | -11.594 | LC50DM | 2.502 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.53 |
| NR-AhR | 0.085 | NR-Aromatase | 0.063 |
| NR-ER | 0.325 | NR-ER-LBD | 0.526 |
| NR-PPAR-gamma | 0.3 | SR-ARE | 0.879 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.573 |
| SR-MMP | 0.013 | SR-p53 | 0.239 |
Similar covalent drugs
No similar covalent drugs found for this compound.