Inhibitor information
- Natural Products
- ZC100925
- Molecular Formula
- C14H10N2O3
- Molecular Weight
- 254.06914218 g/mol
- Structure
-
- IUPAC Name
- 4-[5-(4-oxocyclohexa-2,5-dien-1-ylidene)-1,3,4-oxadiazolidin-2-ylidene]cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C14H10N2O3/c17-11-5-1-9(2-6-11)13-15-16-14(19-13)10-3-7-12(18)8-4-10/h1-8,15-16H
- InChI Key
- ZRTGAFFKNKXSAH-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=C2NNC(=C3C=CC(=O)C=C3)O2)C=C1
- Source
- ZINC000103691486
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 3 |
| Heteroatom Count | 5 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 | LogP | 1.412 |
| LogS | -5.268 | LogD | 3.191 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.002 |
| HIA | 0.944 | F20 % | 0.942 |
| F30 % | 0.365 | Caco-2 | -4.924 |
| MDCK | -4.567 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 56.853 |
| VD | 1.119 | Fu | 1.202 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.141 | CYP1A2 substrate | 0.404 |
| CYP2A6 substrate | 0.286 | CYP2B6 substrate | 0.371 |
| CYP2C19 inhibitor | 0.495 | CYP2C19 substrate | 0.388 |
| CYP2C8 substrate | 0.495 | CYP2C9 inhibitor | 0.974 |
| CYP2C9 substrate | 0.094 | CYP2D6 inhibitor | 0.216 |
| CYP2D6 substrate | 0.072 | CYP2E1 substrate | 0.411 |
| CYP3A4 inhibitor | 0.267 | CYP3A4 substrate | 0.066 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.822 | CL | 1.94 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.647 | Hepatotoxicity | 0.35 |
| Mutagenicity | 0.759 | Rat Oral Acute Toxicity | 0.999 |
| FDAMDD | 0.965 | Skin Sensitization | 0.336 |
| Carcinogenicity | 0.848 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.964 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | -1.128 | IGC50 | 5.168 |
| LC50FM | 5.542 | LC50DM | 4.879 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.06 | NR-AR-LBD | 0.993 |
| NR-AhR | 0.011 | NR-Aromatase | 0.992 |
| NR-ER | 0.159 | NR-ER-LBD | 0.703 |
| NR-PPAR-gamma | 0.978 | SR-ARE | 0.958 |
| SR-ATAD5 | 0.874 | SR-HSE | 0.983 |
| SR-MMP | 0.989 | SR-p53 | 0.841 |