| IPAD-DB ID | C00915 |
| Name | T-817MA |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 0 H 2 5 N O 6 S |
| Molecular Weight | 407.5g/mol |
| IUPAC Name | 1-[3-[2-(1-benzothiophen-5-yl)ethoxy]propyl]azetidin-3-ol;(Z)-but-2-enedioic acid |
| InChI | InChI=1S/C16H21NO2S.C4H4O4/c18-15-11-17(12-15)6-1-7-19-8-4-13-2-3-16-14(10-13)5-9-20-16;5-3(6)1-2-4(7)8/h2-3, 5, 9-10, 15, 18H, 1, 4, 6-8, 11-12H2;1-2H, (H, 5, 6)(H, 7, 8)/b;2-1- |
| InChIKey | RLUCYBFCLXANSO-BTJKTKAUSA-N |
| Canonical SMILES | C1C(CN1CCCOCCC2=CC3=C(C=C2)SC=C3)O.C(=CC(=O)O)C(=O)O |
| PubChem CID | 11338749 |
| DrugBank Accession Number | - |
| CAS Registry Number | 519187-97-4 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ1-42 |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 407.48 |
| Hac(Computed by SwissADME) | 28 |
| Volume(Computed by ADMETlab 2.0) | 296.163 |
| Density(Computed by ADMETlab 2.0) | 0.983 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 9 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 14 |
| Flexibility(Computed by ADMETlab 2.0) | 0.5 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.861 |
| LogD(Computed by ADMETlab 2.0) | 2.527 |
| logP(Computed by ADMETlab 2.0) | 2.558 |
| TPSA(Computed by SwissADME) | 135.54 |
| Hbond Acceptor(Computed by SwissADME) | 7 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.87 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |