Inhibitor information
- Natural Products
- ZC101154
- Molecular Formula
- C11H12F3NO4
- Molecular Weight
- 279.071842524 g/mol
- Structure
-
- IUPAC Name
- (E)-4,5-dioxo-5-[(3R)-3-(trifluoromethyl)-1-piperidyl]pent-2-enoic acid
- InChI
- InChI=1S/C11H12F3NO4/c12-11(13,14)7-2-1-5-15(6-7)10(19)8(16)3-4-9(17)18/h3-4,7H,1-2,5-6H2,(H,17,18)/b4-3+/t7-/m1/s1
- InChI Key
- WKUPAQYESKYEJI-KGGZQZJCSA-N
- SMILES
- O=C(O)/C=C/C(=O)C(=O)N1CCC[C@@H](C(F)(F)F)C1
- Source
- ZINC000005480473
Warheads
- Acrylate
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 8 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 74.68 | LogP | 1.01 |
| LogS | -1.771 | LogD | 0.333 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.01 | Pgp substrate | 0.007 |
| HIA | 0.956 | F20 % | 0.99 |
| F30 % | 0.949 | Caco-2 | -4.636 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.116 | PPB | 77.727 |
| VD | 0.573 | Fu | 0.66 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.469 |
| CYP2A6 substrate | 0.519 | CYP2B6 substrate | 0.447 |
| CYP2C19 inhibitor | 0.047 | CYP2C19 substrate | 0.31 |
| CYP2C8 substrate | 0.449 | CYP2C9 inhibitor | 0.006 |
| CYP2C9 substrate | 0.988 | CYP2D6 inhibitor | 0.381 |
| CYP2D6 substrate | 0.267 | CYP2E1 substrate | 0.639 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.171 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.78 | CL | 4.076 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.976 |
| Mutagenicity | 0.227 | Rat Oral Acute Toxicity | 0.164 |
| FDAMDD | 0.437 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.343 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.341 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.039 | IGC50 | 2.489 |
| LC50FM | 2.59 | LC50DM | 4.816 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.371 | NR-AR-LBD | 0.382 |
| NR-AhR | 0.004 | NR-Aromatase | 0.053 |
| NR-ER | 0.307 | NR-ER-LBD | 0.399 |
| NR-PPAR-gamma | 0.819 | SR-ARE | 0.802 |
| SR-ATAD5 | 0.38 | SR-HSE | 0.11 |
| SR-MMP | 0.009 | SR-p53 | 0.164 |