Inhibitor information
- Natural Products
- ZC100559
- Molecular Formula
- C14H18O6
- Molecular Weight
- 282.110338296 g/mol
- Structure
-
- IUPAC Name
- 1-[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-yn-1-one
- InChI
- InChI=1S/C14H18O6/c1-6-7(15)8-9-10(18-13(2,3)17-9)11-12(16-8)20-14(4,5)19-11/h1,8-12H,2-5H3/t8-,9+,10-,11+,12-/m0/s1
- InChI Key
- PDVVOMFLVRFKAZ-MJDLHHQISA-N
- SMILES
- C#CC(=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21
- Source
- ZINC000005665583
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 3 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 63.22 | LogP | 2.063 |
| LogS | -2.404 | LogD | 1.855 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.912 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.937 | Caco-2 | -5.014 |
| MDCK | -4.48 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.968 | PPB | 57.886 |
| VD | 0.49 | Fu | 0.29 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.362 |
| CYP2A6 substrate | 0.528 | CYP2B6 substrate | 0.418 |
| CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.636 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.024 |
| CYP2C9 substrate | 0.178 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.154 | CYP2E1 substrate | 0.977 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.976 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.265 | CL | 7.305 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.095 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.668 | Rat Oral Acute Toxicity | 0.959 |
| FDAMDD | 0.011 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.936 | Eye Corrosion | 0.917 |
| Eye Irritation | 0.995 | Respiratory Toxicity | 0.56 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.173 | IGC50 | 4.731 |
| LC50FM | 4.373 | LC50DM | 5.992 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.361 | NR-AR-LBD | 0.295 |
| NR-AhR | 0.007 | NR-Aromatase | 0.787 |
| NR-ER | 0.247 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.303 | SR-ARE | 0.369 |
| SR-ATAD5 | 0.653 | SR-HSE | 0.1 |
| SR-MMP | 0.01 | SR-p53 | 0.764 |