Basic information about inhibitors

IPAD-DB ID	S00113
Name	2B
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 7 H 5 0 N . C l C 2 7 H 5 0 C l N
Molecular Weight	424.1 g/mol
IUPAC Name	benzyl-dimethyl-octadecylazanium;chloride
InChI	InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2, 3)26-27-23-20-19-21-24-27;/h19-21, 23-24H, 4-18, 22, 25-26H2, 1-3H3;1H/q+1;/p-1
InChIKey	SFVFIFLLYFPGHH-UHFFFAOYSA-M
Canonical SMILES	CCCCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]
PubChem CID	31204
DrugBank Accession Number	-
CAS Registry Number	122-19-0

Biological activity data

Ki	-
EC50
IC50	0.42±0.12 μM(tau protein)
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Tau protein
Effects
Research Models	Molecular docking, molecular simulations
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	424.15
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	471.397
Density(Computed by ADMETlab 2.0)	0.824
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)	3.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.961
LogD(Computed by ADMETlab 2.0)	3.433

ADMET properties

logP(Computed by ADMETlab 2.0)	8.383
TPSA(Computed by SwissADME)	0
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	19

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	-0.79

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.55