Basic information about inhibitors

IPAD-DB ID	S01241
Name	Phenylindane
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 4
Molecular Weight	194.27 g/mol
IUPAC Name	1-phenyl-2, 3-dihydro-1H-indene
InChI	InChI=1S/C15H14/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15/h1-9, 15H, 10-11H2
InChIKey	VNAFWALXWOAPCK-UHFFFAOYSA-N
Canonical SMILES	C1CC2=CC=CC=C2C1C3=CC=CC=C3
PubChem CID	529446
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition	99.0±0.4%(Aβ fibril formation), 95.2±1.7%(tau fibril formation)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects	Inhibit Aβ fibrillization and Aβ oligomerization and tau aggregation
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	194.27
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	226.508
Density(Computed by ADMETlab 2.0)	0.857
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	0
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0.062
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-5.412
LogD(Computed by ADMETlab 2.0)	3.757

ADMET properties

logP(Computed by ADMETlab 2.0)	4.418
TPSA(Computed by SwissADME)	0
Hbond Acceptor(Computed by SwissADME)	0
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.5

Druglikeness

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