| IPAD-DB ID | D00716 |
| Name | 3,4,5,3',4'-pentachlorobiphenyl |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 2 H 5 C l 5 |
| Molecular Weight | 326.4 |
| IUPAC Name | 1,2,3-trichloro-5-(3,4-dichlorophenyl)benzene |
| InChI | InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H |
| InChIKey | REHONNLQRWTIFF-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl |
| PubChem CID | 63090 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Monoamine Oxidase B (MAOB) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 326.43 |
| Hac(Computed by SwissADME) | 17 |
| Volume(Computed by ADMETlab 2.0) | 259.232 |
| Density(Computed by ADMETlab 2.0) | 1.249 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| 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) | -7.68 |
| LogD(Computed by ADMETlab 2.0) | 3.064 |
| logP(Computed by ADMETlab 2.0) | 6.61 |
| 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) | No |
| 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) | -3.14 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 2 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |