Inhibitor information
- Natural Products
- ZC100594
- Molecular Formula
- C14H18O6
- Molecular Weight
- 282.110338296 g/mol
- Structure
-
- IUPAC Name
- 1-[(1R,2R,6S,8R,9R)-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-HGCLJGPKSA-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]12
- Source
- ZINC000005665577
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 | 1.853 |
| LogS | -1.966 | LogD | 1.678 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.499 | Pgp substrate | 0.006 |
| HIA | 0.966 | F20 % | 0.989 |
| F30 % | 0.919 | Caco-2 | -5.029 |
| MDCK | -4.432 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.961 | PPB | 58.01 |
| VD | 0.237 | Fu | 0.4 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.449 |
| CYP2A6 substrate | 0.319 | CYP2B6 substrate | 0.387 |
| CYP2C19 inhibitor | 0.015 | CYP2C19 substrate | 0.529 |
| CYP2C8 substrate | 0.426 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.02 |
| CYP2D6 substrate | 0.191 | CYP2E1 substrate | 0.854 |
| CYP3A4 inhibitor | 0.255 | CYP3A4 substrate | 0.043 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.204 | CL | 6.99 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.697 | Rat Oral Acute Toxicity | 0.975 |
| FDAMDD | 0.01 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.889 | Eye Corrosion | 0.979 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.525 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.136 | IGC50 | 4.598 |
| LC50FM | 4.471 | LC50DM | 5.956 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.318 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.005 | NR-Aromatase | 0.549 |
| NR-ER | 0.206 | NR-ER-LBD | 0.404 |
| NR-PPAR-gamma | 0.202 | SR-ARE | 0.481 |
| SR-ATAD5 | 0.584 | SR-HSE | 0.142 |
| SR-MMP | 0.011 | SR-p53 | 0.662 |