| IPAD-DB ID | D00821 |
| Name | 3-O-methylsphingomyelin |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 3 2 H 6 5 N 2 O 6 P |
| Molecular Weight | 604.8 |
| IUPAC Name | [(E,2S,3R)-3-methoxy-2-(octanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate |
| InChI | InChI=1S/C32H65N2O6P/c1-7-9-11-13-14-15-16-17-18-19-20-22-23-25-31(38-6)30(33-32(35)26-24-21-12-10-8-2)29-40-41(36,37)39-28-27-34(3,4)5/h23,25,30-31H,7-22,24,26-29H2,1-6H3,(H-,33,35,36,37)/b25-23+/t30-,31+/m0/s1 |
| InChIKey | SBMMQXYYCFQAJH-CCUZVOJQSA-N |
| Canonical SMILES | CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCC)OC |
| PubChem CID | 58311991 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 604.84 |
| Hac(Computed by SwissADME) | 41 |
| Volume(Computed by ADMETlab 2.0) | 651.317 |
| Density(Computed by ADMETlab 2.0) | 0.928 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 9 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 3 |
| Flexibility(Computed by ADMETlab 2.0) | 10 |
| Stero Centers(Computed by ADMETlab 2.0) | 3 |
| LogS(Computed by ADMETlab 2.0) | -2.123 |
| LogD(Computed by ADMETlab 2.0) | 2.391 |
| logP(Computed by ADMETlab 2.0) | 4.764 |
| TPSA(Computed by SwissADME) | 106.73 |
| Hbond Acceptor(Computed by SwissADME) | 6 |
| Hbond Donor(Computed by SwissADME) | 1 |
| Rotatable Bonds(Computed by SwissADME) | 30 |
| 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) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -3.9 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 3 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |