Compound information
- Natural Products
- ZC167370
- Molecular Formula
- C8H10OS
- Molecular Weight
- 154.04523594 g/mol
- Structure
-
- IUPAC Name
- 4-(dimethyl-λ4-sulfanylidene)cyclohexa-2,5-dien-1-one
- InChI
- InChI=1S/C8H10OS/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
- InChI Key
- QAEDNLDMOUKNMI-UHFFFAOYSA-N
- SMILES
- CS(C)=C1C=CC(=O)C=C1
- Source
- ZINC000334138576
Warheads
- Michael Acceptor
-
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 0 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 1.512 |
| LogS | -1.955 | LogD | 1.501 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.129 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.911 | Caco-2 | -4.757 |
| MDCK | -4.399 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.1 | PPB | 70.577 |
| VD | 0.996 | Fu | 0.644 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.935 | CYP1A2 substrate | 0.458 |
| CYP2A6 substrate | 0.483 | CYP2B6 substrate | 0.368 |
| CYP2C19 inhibitor | 0.178 | CYP2C19 substrate | 0.421 |
| CYP2C8 substrate | 0.594 | CYP2C9 inhibitor | 0.126 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.276 | CYP2E1 substrate | 0.756 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.075 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.738 | CL | 7.706 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.978 |
| FDAMDD | 0.719 | Skin Sensitization | 0.962 |
| Carcinogenicity | 0.661 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.971 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.188 | IGC50 | 5.87 |
| LC50FM | 5.866 | LC50DM | 6.153 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.081 | NR-AR-LBD | 0.442 |
| NR-AhR | 0.017 | NR-Aromatase | 0.902 |
| NR-ER | 0.213 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.867 | SR-ARE | 0.894 |
| SR-ATAD5 | 0.501 | SR-HSE | 0.909 |
| SR-MMP | 0.058 | SR-p53 | 0.059 |
Similar covalent drugs
No similar covalent drugs found for this compound.