Inhibitor information
- Natural Products
- ZC100616
- Molecular Formula
- C12H16N2O2S
- Molecular Weight
- 252.093248752 g/mol
- Structure
-
- IUPAC Name
- (3Z)-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-BESBCXERSA-N
- SMILES
- CC1(C)CC(=O)/C(=C/[C@H]2CCNC2=S)C(=O)N1
- Source
- ZINC000018252239
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 | 0.72 |
| LogS | -1.372 | LogD | 0.98 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.012 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.784 | Caco-2 | -5.066 |
| MDCK | -5.255 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 39.3 |
| VD | 0.641 | Fu | 0.044 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.379 |
| CYP2A6 substrate | 0.607 | CYP2B6 substrate | 0.517 |
| CYP2C19 inhibitor | 0.362 | CYP2C19 substrate | 0.518 |
| CYP2C8 substrate | 0.484 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.663 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.363 | CYP2E1 substrate | 0.419 |
| CYP3A4 inhibitor | 0.047 | CYP3A4 substrate | 0.465 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.642 | CL | 8.538 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.076 | Hepatotoxicity | 0.837 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.263 |
| FDAMDD | 0.529 | Skin Sensitization | 0.999 |
| Carcinogenicity | 0.999 | Eye Corrosion | 0.002 |
| Eye Irritation | 0.455 | Respiratory Toxicity | 0.916 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -0.706 | IGC50 | 1.394 |
| LC50FM | 0.041 | LC50DM | 3.503 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.352 |
| NR-AhR | 0.016 | NR-Aromatase | 0.007 |
| NR-ER | 0.22 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.541 | SR-ARE | 0.442 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.705 |
| SR-MMP | 0.01 | SR-p53 | 0.116 |