| IPAD-DB ID | D01274 |
| Name | Alendronate |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 H 1 3 N O 7 P 2 |
| Molecular Weight | 249.10 |
| IUPAC Name | (4-amino-1-hydroxy-1-phosphonobutyl)phosphonic acid |
| InChI | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12) |
| InChIKey | OGSPWJRAVKPPFI-UHFFFAOYSA-N |
| Canonical SMILES | C(CC(O)(P(=O)(O)O)P(=O)(O)O)CN |
| PubChem CID | 2088 |
| 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) | 249.1 |
| Hac(Computed by SwissADME) | 14 |
| Volume(Computed by ADMETlab 2.0) | 189.923 |
| Density(Computed by ADMETlab 2.0) | 1.311 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 10 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 4 |
| Flexibility(Computed by ADMETlab 2.0) | 1.25 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | 0.09 |
| LogD(Computed by ADMETlab 2.0) | -1.857 |
| logP(Computed by ADMETlab 2.0) | -3.228 |
| TPSA(Computed by SwissADME) | 180.93 |
| Hbond Acceptor(Computed by SwissADME) | 8 |
| Hbond Donor(Computed by SwissADME) | 6 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| 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) | -12.46 |
| Lipinski(Computed by SwissADME) | 1 |
| Ghose(Computed by SwissADME) | 1 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 4 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |