IPAD-DB ID | D01146 |
Name | Acetylthiocholine |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 7 H 1 6 N O S + |
Molecular Weight | 162.28 |
IUPAC Name | 2-acetylsulfanylethyl(trimethyl)azanium |
InChI | InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1 |
InChIKey | GFFIJCYHQYHUHB-UHFFFAOYSA-N |
Canonical SMILES | CC(=O)SCC[N+](C)(C)C |
PubChem CID | 20544 |
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) | 162.27 |
Hac(Computed by SwissADME) | 10 |
Volume(Computed by ADMETlab 2.0) | 166.606 |
Density(Computed by ADMETlab 2.0) | 0.973 |
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) | 1 |
nRig(Computed by ADMETlab 2.0) | 1 |
Flexibility(Computed by ADMETlab 2.0) | 4 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | 0.334 |
LogD(Computed by ADMETlab 2.0) | -1.285 |
logP(Computed by ADMETlab 2.0) | -1.836 |
TPSA(Computed by SwissADME) | 42.37 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 4 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
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) | -6.79 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 0 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |