Basic information about inhibitors

IPAD-DB ID	S00028
Name	HMP bromide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 2 H 4 6 N +
Molecular Weight	324.6g/mol
IUPAC Name	1-hexadecyl-1-methylpiperidin-1-ium
InChI	1-hexadecyl-1-methylpiperidin-1-ium
InChIKey	BXVVYPVVDLGLPF-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCC[N+]1(CCCCC1)C
PubChem CID	3018172
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Inhibit Aβ fibril formation
Research Models	In vitro
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Physicochemical properties

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

ADMET properties

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

Pharmacokinetics

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

Druglikeness

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