| IPAD-DB ID | D00086 |
| Name | Rivastigmine |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 4 H 2 2 N 2 O 2 |
| Molecular Weight | 250.34 g/mol |
| IUPAC Name | [3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate |
| InChI | InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1 |
| InChIKey | XSVMFMHYUFZWBK-NSHDSACASA-N |
| Canonical SMILES | CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C |
| PubChem CID | 77991 |
| DrugBank Accession Number | DB00989 |
| CAS Registry Number | 123441-03-2 |
| 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) | 250.34 |
| Hac(Computed by SwissADME) | 18 |
| Volume(Computed by ADMETlab 2.0) | 271.172 |
| Density(Computed by ADMETlab 2.0) | 0.923 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.857 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -1.999 |
| LogD(Computed by ADMETlab 2.0) | 1.765 |
| logP(Computed by ADMETlab 2.0) | 2.393 |
| TPSA(Computed by SwissADME) | 32.78 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 6 |
| 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) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.2 |
| 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 |