Inhibitor information
- Natural Products
- ZC100302
- Molecular Formula
- C12H16N2O2S
- Molecular Weight
- 252.093248752 g/mol
- Structure
-
- IUPAC Name
- (3E)-6,6-dimethyl-3-[[(3R)-2-thioxopyrrolidin-3-yl]methylene]piperidine-2,4-dione
- InChI
- InChI=1S/C12H16N2O2S/c1-12(2)6-9(15)8(10(16)14-12)5-7-3-4-13-11(7)17/h5,7H,3-4,6H2,1-2H3,(H,13,17)(H,14,16)/b8-5+/t7-/m1/s1
- InChI Key
- SFOQPFHYQQRLHU-KBUNYLKBSA-N
- SMILES
- CC1(C)CC(=O)/C(=C\[C@H]2CCNC2=S)C(=O)N1
- Source
- ZINC000104301616
Warheads
- Acrylamide
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 58.2 | LogP | 0.981 |
| LogS | -3.573 | LogD | 1.018 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.051 | Pgp substrate | 0.048 |
| HIA | 0.965 | F20 % | 0.988 |
| F30 % | 0.655 | Caco-2 | -4.767 |
| MDCK | -4.524 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 32.982 |
| VD | 0.615 | Fu | 0.238 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.382 |
| CYP2A6 substrate | 0.542 | CYP2B6 substrate | 0.492 |
| CYP2C19 inhibitor | 0.257 | CYP2C19 substrate | 0.522 |
| CYP2C8 substrate | 0.481 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.641 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.363 | CYP2E1 substrate | 0.455 |
| CYP3A4 inhibitor | 0.075 | CYP3A4 substrate | 0.572 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.708 | CL | 7.645 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.54 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.12 |
| FDAMDD | 0.815 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.985 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.444 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.711 | IGC50 | 1.626 |
| LC50FM | 0.955 | LC50DM | 4.129 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.082 | NR-AR-LBD | 0.326 |
| NR-AhR | 0.005 | NR-Aromatase | 0.1 |
| NR-ER | 0.258 | NR-ER-LBD | 0.333 |
| NR-PPAR-gamma | 0.834 | SR-ARE | 0.881 |
| SR-ATAD5 | 0.418 | SR-HSE | 0.887 |
| SR-MMP | 0.036 | SR-p53 | 0.041 |