| IPAD-DB ID | D00452 |
| Name | 2,4,4'-trichlorobiphenyl |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 2 H 7 C l 3 |
| Molecular Weight | 257.5 |
| IUPAC Name | 2,4-dichloro-1-(4-chlorophenyl)benzene |
| InChI | InChI=1S/C12H7Cl3/c13-9-3-1-8(2-4-9)11-6-5-10(14)7-12(11)15/h1-7H |
| InChIKey | BZTYNSQSZHARAZ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl |
| PubChem CID | 23448 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 257.54 |
| Hac(Computed by SwissADME) | 15 |
| Volume(Computed by ADMETlab 2.0) | 228.81 |
| Density(Computed by ADMETlab 2.0) | 1.119 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 12 |
| Flexibility(Computed by ADMETlab 2.0) | 0.083 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -6.648 |
| LogD(Computed by ADMETlab 2.0) | 3.646 |
| logP(Computed by ADMETlab 2.0) | 5.648 |
| TPSA(Computed by SwissADME) | 0 |
| Hbond Acceptor(Computed by SwissADME) | 0 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| 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) | -3.88 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |