| IPAD-DB ID | C00516 |
| Name | Betaine |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 5 H 1 1 N O 2 |
| Molecular Weight | 117.15 g/mol |
| IUPAC Name | 2-(trimethylazaniumyl)acetate |
| InChI | InChI=1S/C5H11NO2/c1-6(2, 3)4-5(7)8/h4H2, 1-3H3 |
| InChIKey | KWIUHFFTVRNATP-UHFFFAOYSA-N |
| Canonical SMILES | C[N+](C)(C)CC(=O)[O-] |
| PubChem CID | 247 |
| DrugBank Accession Number | DB06756 |
| CAS Registry Number | 107-43-7 |
| Molecular Weight(Computed by SwissADME) | 117.15 |
| Hac(Computed by SwissADME) | 8 |
| Volume(Computed by ADMETlab 2.0) | 120.977 |
| Density(Computed by ADMETlab 2.0) | 0.968 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 1 |
| Flexibility(Computed by ADMETlab 2.0) | 2 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | 0.086 |
| LogD(Computed by ADMETlab 2.0) | -2.158 |
| logP(Computed by ADMETlab 2.0) | -2.995 |
| TPSA(Computed by SwissADME) | 40.13 |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -7.11 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 4 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |