| IPAD-DB ID | D00418 |
| Name | 2,3,5,6-tetrachlorohydroquinone |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 2 C l 4 O 2 |
| Molecular Weight | 247.9 |
| IUPAC Name | 2,3,5,6-tetrachlorobenzene-1,4-diol |
| InChI | InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H |
| InChIKey | STOSPPMGXZPHKP-UHFFFAOYSA-N |
| Canonical SMILES | C1(=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl)O |
| PubChem CID | 66603 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Acetylcholinesterase (AChE) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 247.89 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 174.291 |
| Density(Computed by ADMETlab 2.0) | 1.411 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 6 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.95 |
| LogD(Computed by ADMETlab 2.0) | 2.266 |
| logP(Computed by ADMETlab 2.0) | 4.108 |
| TPSA(Computed by SwissADME) | 40.46 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.87 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |