Basic information about inhibitors

IPAD-DB ID	S01282
Name	Hexadecyltrimethylammonium bromide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 4 2 B r N
Molecular Weight	364.4 g/mol
IUPAC Name	hexadecyl(trimethyl)azanium;bromide
InChI	InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2, 3)4;/h5-19H2, 1-4H3;1H/q+1;/p-1
InChIKey	LZZYPRNAOMGNLH-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
PubChem CID	5974
DrugBank Accession Number	-
CAS Registry Number	57-09-0

Biological activity data

Ki	-
EC50
IC50	11.48 ± 1.94 μM(Aβ42 oligomers)
Inhibition	0.3 ± 0.4%(Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ42 oligomers and fibrils
Effects
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	364.45
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	349.495
Density(Computed by ADMETlab 2.0)	0.814
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	0
Flexibility(Computed by ADMETlab 2.0)	inf
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.895
LogD(Computed by ADMETlab 2.0)	2.405

ADMET properties

logP(Computed by ADMETlab 2.0)	5.651
TPSA(Computed by SwissADME)	0
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	15

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-6.25

Druglikeness

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