Compound information
- Natural Products
- ZC172855
- Molecular Formula
- C12H8O2
- Molecular Weight
- 184.052429496 g/mol
- Structure
-
- IUPAC Name
- 4-(4-oxocyclohexa-2,5-dien-1-ylidene)cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C12H8O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
- InChI Key
- DDTHMESPCBONDT-UHFFFAOYSA-N
- SMILES
- O=C1C=CC(=C2C=CC(=O)C=C2)C=C1
- Source
- ZINC000095832127
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.855 |
| LogS | -4.295 | LogD | 2.665 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.002 |
| HIA | 0.959 | F20 % | 0.989 |
| F30 % | 0.872 | Caco-2 | -4.851 |
| MDCK | -4.526 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.038 | PPB | 58.271 |
| VD | 1.115 | Fu | 1.281 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.035 | CYP1A2 substrate | 0.443 |
| CYP2A6 substrate | 0.285 | CYP2B6 substrate | 0.339 |
| CYP2C19 inhibitor | 0.513 | CYP2C19 substrate | 0.443 |
| CYP2C8 substrate | 0.542 | CYP2C9 inhibitor | 0.891 |
| CYP2C9 substrate | 0.059 | CYP2D6 inhibitor | 0.25 |
| CYP2D6 substrate | 0.118 | CYP2E1 substrate | 0.464 |
| CYP3A4 inhibitor | 0.052 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.847 | CL | 1.678 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.601 | Hepatotoxicity | 0.564 |
| Mutagenicity | 0.11 | Rat Oral Acute Toxicity | 0.978 |
| FDAMDD | 0.957 | Skin Sensitization | 0.965 |
| Carcinogenicity | 0.726 | Eye Corrosion | 0.058 |
| Eye Irritation | 0.994 | Respiratory Toxicity | 0.91 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.4 | IGC50 | 7.256 |
| LC50FM | 6.016 | LC50DM | 5.676 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.986 |
| NR-AhR | 0.014 | NR-Aromatase | 0.995 |
| NR-ER | 0.179 | NR-ER-LBD | 0.701 |
| NR-PPAR-gamma | 0.991 | SR-ARE | 0.969 |
| SR-ATAD5 | 0.794 | SR-HSE | 0.985 |
| SR-MMP | 0.983 | SR-p53 | 0.787 |
Similar covalent drugs
No similar covalent drugs found for this compound.