IPAD-DB ID | C00498 |
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 |