| IPAD-DB ID | C00992 |
| Name | β-Cyclodextrin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 2 H 7 0 O 3 5 |
| Molecular Weight | 1135.0 g/mol |
| IUPAC Name | (1S, 3R, 5R, 6S, 8R, 10R, 11S, 13R, 15R, 16S, 18R, 20R, 21S, 23R, 25R, 26S, 28R, 30R, 31S, 33R, 35R, 36R, 37R, 38R, 39R, 40R, 41R, 42R, 43R, 44R, 45R, 46R, 47R, 48R, 49R)-5, 10, 15, 20, 25, 30, 35-heptakis(hydroxymethyl)-2, 4, 7, 9, 12, 14, 17, 19, 22, 24, 27, 29, 32, 34-tetradecaoxaoctacyclo[31.2.2.23, 6.28, 11.213, 16.218, 21.223, 26.228, 31]nonatetracontane-36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49-tetradecol |
| InChI | InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51/h8-63H, 1-7H2/t8-, 9-, 10-, 11-, 12-, 13-, 14-, 15-, 16-, 17-, 18-, 19-, 20-, 21-, 22-, 23-, 24-, 25-, 26-, 27-, 28-, 29-, 30-, 31-, 32-, 33-, 34-, 35-, 36-, 37-, 38-, 39-, 40-, 41-, 42-/m1/s1 |
| InChIKey | WHGYBXFWUBPSRW-FOUAGVGXSA-N |
| Canonical SMILES | C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO)CO)CO)CO)CO)O)O)O |
| PubChem CID | 444041 |
| DrugBank Accession Number | - |
| CAS Registry Number | 7585-39-9 |
| Molecular Weight(Computed by SwissADME) | 1134.98 |
| Hac(Computed by SwissADME) | 77 |
| Volume(Computed by ADMETlab 2.0) | 974.194 |
| Density(Computed by ADMETlab 2.0) | 1.164 |
| nRing(Computed by ADMETlab 2.0) | 21 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 35 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 56 |
| Flexibility(Computed by ADMETlab 2.0) | 0.125 |
| Stero Centers(Computed by ADMETlab 2.0) | 35 |
| LogS(Computed by ADMETlab 2.0) | 1.76 |
| LogD(Computed by ADMETlab 2.0) | -3.71 |
| logP(Computed by ADMETlab 2.0) | -6.741 |
| TPSA(Computed by SwissADME) | 554.05 |
| Hbond Acceptor(Computed by SwissADME) | 35 |
| Hbond Donor(Computed by SwissADME) | 21 |
| Rotatable Bonds(Computed by SwissADME) | 7 |
| 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) | -23.89 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 6 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |