IPAD-DB ID | C00497 |
Name | Hexadecyl-N-methylpiperidinium |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 2 H 4 6 N + |
Molecular Weight | 324.6 g/mol |
IUPAC Name | 1-hexadecyl-1-methylpiperidin-1-ium |
InChI | InChI=1S/C22H46N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(2)21-18-16-19-22-23/h3-22H2, 1-2H3/q+1 |
InChIKey | BXVVYPVVDLGLPF-UHFFFAOYSA-N |
Canonical SMILES | CCCCCCCCCCCCCCCC[N+]1(CCCCC1)C |
PubChem CID | 3018172 |
DrugBank Accession Number | - |
CAS Registry Number | 71595-57-8 |
Molecular Weight(Computed by SwissADME) | 324.61 |
Hac(Computed by SwissADME) | 23 |
Volume(Computed by ADMETlab 2.0) | 392.827 |
Density(Computed by ADMETlab 2.0) | 0.826 |
nRing(Computed by ADMETlab 2.0) | 1 |
MaxRing(Computed by ADMETlab 2.0) | 6 |
nHet(Computed by ADMETlab 2.0) | 1 |
fChar(Computed by ADMETlab 2.0) | 1 |
nRig(Computed by ADMETlab 2.0) | 6 |
Flexibility(Computed by ADMETlab 2.0) | 2.5 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -2.614 |
LogD(Computed by ADMETlab 2.0) | 3.451 |
logP(Computed by ADMETlab 2.0) | 7.032 |
TPSA(Computed by SwissADME) | 0 |
Hbond Acceptor(Computed by SwissADME) | 0 |
Hbond Donor(Computed by SwissADME) | 0 |
Rotatable Bonds(Computed by SwissADME) | 15 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
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) | -1.98 |
Lipinski(Computed by SwissADME) | 0 |
Ghose(Computed by SwissADME) | 1 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.55 |