Inhibitor information
- Natural Products
- ZC100580
- Molecular Formula
- C6H5IO3
- Molecular Weight
- 251.92834202 g/mol
- Structure
-
- IUPAC Name
- (1S,5S)-3-iodo-6,8-dioxabicyclo[3.2.1]oct-2-en-4-one
- InChI
- InChI=1S/C6H5IO3/c7-4-1-3-2-9-6(10-3)5(4)8/h1,3,6H,2H2/t3-,6-/m0/s1
- InChI Key
- DUDHOHCAGVMNQU-DZSWIPIPSA-N
- SMILES
- O=C1C(I)=C[C@H]2CO[C@H]1O2
- Source
- ZINC000100020387
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 35.53 | LogP | 0.634 |
| LogS | -1.398 | LogD | 0.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.526 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.926 | Caco-2 | -4.768 |
| MDCK | -4.573 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.033 | PPB | 69.291 |
| VD | 1.006 | Fu | 0.256 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.784 | CYP1A2 substrate | 0.465 |
| CYP2A6 substrate | 0.751 | CYP2B6 substrate | 0.589 |
| CYP2C19 inhibitor | 0.239 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.493 | CYP2C9 inhibitor | 0.048 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.001 |
| CYP2D6 substrate | 0.406 | CYP2E1 substrate | 0.686 |
| CYP3A4 inhibitor | 0.175 | CYP3A4 substrate | 0.97 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.299 | CL | 10.104 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.999 |
| Mutagenicity | 1.0 | Rat Oral Acute Toxicity | 0.978 |
| FDAMDD | 0.305 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.955 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.97 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.882 | IGC50 | 4.803 |
| LC50FM | 5.348 | LC50DM | 5.229 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.46 | NR-AR-LBD | 0.876 |
| NR-AhR | 0.025 | NR-Aromatase | 0.817 |
| NR-ER | 0.307 | NR-ER-LBD | 0.652 |
| NR-PPAR-gamma | 0.312 | SR-ARE | 0.682 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.514 |
| SR-MMP | 0.015 | SR-p53 | 0.884 |