| IPAD-DB ID | S00101 |
| Name | Acarbose |
| Category | Synthetic compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 5 H 4 3 N O 1 8 |
| Molecular Weight | 645.6 g/mol |
| IUPAC Name | (3R, 4R, 5S, 6R)-5-[(2R, 3R, 4R, 5S, 6R)-5-[(2R, 3R, 4S, 5S, 6R)-3, 4-dihydroxy-6-methyl-5-[[(1S, 4R, 5S, 6S)-4, 5, 6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3, 4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2, 3, 4-triol |
| InChI | InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2, 6, 8-39H, 3-5H2, 1H3/t6-, 8+, 9-, 10-, 11-, 12-, 13+, 14+, 15+, 16-, 17-, 18-, 19-, 20-, 21-, 22-, 23?, 24-, 25-/m1/s1 |
| InChIKey | XUFXOAAUWZOOIT-UGEKTDRHSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO |
| PubChem CID | 41774 |
| DrugBank Accession Number | - |
| CAS Registry Number | 56180-94-0 |
| Ki | - |
| EC50 | |
| IC50 | 442.4 μM(α-glcosidase) |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | |
| Metal Chelating | |
| BBB(blood-brain barrier) | |
| Target Protein | α-Glucosidase |
| Effects | |
| Research Models | In Vitro |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 645.6 |
| Hac(Computed by SwissADME) | 44 |
| Volume(Computed by ADMETlab 2.0) | 573.315 |
| Density(Computed by ADMETlab 2.0) | 1.125 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 19 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 24 |
| Flexibility(Computed by ADMETlab 2.0) | 0.375 |
| Stero Centers(Computed by ADMETlab 2.0) | 19 |
| LogS(Computed by ADMETlab 2.0) | 0.377 |
| LogD(Computed by ADMETlab 2.0) | -2.523 |
| logP(Computed by ADMETlab 2.0) | -4.37 |
| TPSA(Computed by SwissADME) | 321.17 |
| Hbond Acceptor(Computed by SwissADME) | 19 |
| Hbond Donor(Computed by SwissADME) | 14 |
| Rotatable Bonds(Computed by SwissADME) | 9 |
| GI Absorption(Computed by SwissADME) | Low |
| 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) | -16.29 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 5 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |