| IPAD-DB ID | C01330 |
| Name | Eptastigmine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 1 H 3 3 N 3 O 2 |
| Molecular Weight | 359.5 g/mol |
| IUPAC Name | [(3aR, 8bS)-3, 4, 8b-trimethyl-2, 3a-dihydro-1H-pyrrolo[2, 3-b]indol-7-yl] N-heptylcarbamate |
| InChI | InChI=1S/C21H33N3O2/c1-5-6-7-8-9-13-22-20(25)26-16-10-11-18-17(15-16)21(2)12-14-23(3)19(21)24(18)4/h10-11, 15, 19H, 5-9, 12-14H2, 1-4H3, (H, 22, 25)/t19-, 21+/m1/s1 |
| InChIKey | RRGMXBQMCUKRLH-CTNGQTDRSA-N |
| Canonical SMILES | CCCCCCCNC(=O)OC1=CC2=C(C=C1)N(C3C2(CCN3C)C)C |
| PubChem CID | 65872 |
| DrugBank Accession Number | - |
| CAS Registry Number | 101246-68-8 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | - |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 359.51 |
| Hac(Computed by SwissADME) | 26 |
| Volume(Computed by ADMETlab 2.0) | 386.128 |
| Density(Computed by ADMETlab 2.0) | 0.93 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 12 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 15 |
| Flexibility(Computed by ADMETlab 2.0) | 0.6 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -3.858 |
| LogD(Computed by ADMETlab 2.0) | 3.879 |
| logP(Computed by ADMETlab 2.0) | 4.045 |
| TPSA(Computed by SwissADME) | 44.81 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 9 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.33 |
| 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 |