| IPAD-DB ID | C00627 |
| Name | Galanthamine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 7 H 2 1 N O 3 |
| Molecular Weight | 287.35 g/mol |
| IUPAC Name | (1S, 12S, 14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01, 12.06, 17]heptadeca-6(17), 7, 9, 15-tetraen-14-ol |
| InChI | InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6, 12, 14, 19H, 7-10H2, 1-2H3/t12-, 14-, 17-/m0/s1 |
| InChIKey | ASUTZQLVASHGKV-JDFRZJQESA-N |
| Canonical SMILES | CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O |
| PubChem CID | 9651 |
| DrugBank Accession Number | DB00674 |
| CAS Registry Number | 357-70-0 |
| Molecular Weight(Computed by SwissADME) | 287.35 |
| Hac(Computed by SwissADME) | 21 |
| Volume(Computed by ADMETlab 2.0) | 295.184 |
| Density(Computed by ADMETlab 2.0) | 0.973 |
| nRing(Computed by ADMETlab 2.0) | 4 |
| MaxRing(Computed by ADMETlab 2.0) | 16 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 20 |
| Flexibility(Computed by ADMETlab 2.0) | 0.05 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -1.243 |
| LogD(Computed by ADMETlab 2.0) | 0.952 |
| logP(Computed by ADMETlab 2.0) | 1.389 |
| TPSA(Computed by SwissADME) | 41.93 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| 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) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.75 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |