| IPAD-DB ID | D00811 |
| Name | 3-O-acetylspectaline |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 2 H 4 1 N O 3 |
| Molecular Weight | 367.6 |
| IUPAC Name | [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate |
| InChI | InChI=1S/C22H41NO3/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25/h19,21-23H,4-17H2,1-3H3/t19-,21+,22-/m1/s1 |
| InChIKey | LRKWDKCSHJWJST-BAGYTPMASA-N |
| Canonical SMILES | CC1C(CCC(N1)CCCCCCCCCCCCC(=O)C)OC(=O)C |
| PubChem CID | 10474155 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Acetylcholinesterase (AChE) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 367.57 |
| Hac(Computed by SwissADME) | 26 |
| Volume(Computed by ADMETlab 2.0) | 412.606 |
| Density(Computed by ADMETlab 2.0) | 0.89 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 1 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 8 |
| Flexibility(Computed by ADMETlab 2.0) | 1.875 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -3.508 |
| LogD(Computed by ADMETlab 2.0) | 3.985 |
| logP(Computed by ADMETlab 2.0) | 4.168 |
| TPSA(Computed by SwissADME) | 55.4 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 15 |
| 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) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.42 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |