IPAD-DB ID | D00812 |
Name | 3-O-acetylspectaline |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 2 H 4 1 N O 3 |
Molecular Weight | 367.6 |
IUPAC Name | [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate |
InChI | InChI=1S/C22H41NO3/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25/h19,21-23H,4-17H2,1-3H3/t19-,21+,22-/m1/s1 |
InChIKey | LRKWDKCSHJWJST-BAGYTPMASA-N |
Canonical SMILES | CC1C(CCC(N1)CCCCCCCCCCCCC(=O)C)OC(=O)C |
PubChem CID | 10474155 |
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) | 367.57 |
Hac(Computed by SwissADME) | 26 |
Volume(Computed by ADMETlab 2.0) | 412.606 |
Density(Computed by ADMETlab 2.0) | 0.89 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 1 |
nHet(Computed by ADMETlab 2.0) | 4 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 8 |
Flexibility(Computed by ADMETlab 2.0) | 1.875 |
Stero Centers(Computed by ADMETlab 2.0) | 3 |
LogS(Computed by ADMETlab 2.0) | -3.508 |
LogD(Computed by ADMETlab 2.0) | 3.985 |
logP(Computed by ADMETlab 2.0) | 4.168 |
TPSA(Computed by SwissADME) | 55.4 |
Hbond Acceptor(Computed by SwissADME) | 4 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 15 |
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) | Yes |
CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
log Kp(Skin Permeation)(Computed by SwissADME) | -4.42 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 0 |
Muegge(Computed by SwissADME) | 1 |
Bioavailability Score(Computed by SwissADME) | 0.55 |