Basic information about inhibitors

IPAD-DB ID	D00032
Name	Indomethacin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 6 C l N O 4
Molecular Weight	357.8 g/mol
IUPAC Name	2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
InChI	InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
InChIKey	CGIGDMFJXJATDK-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
PubChem CID	3715
DrugBank Accession Number	DB00328
CAS Registry Number	53-86-1

Biological activity data

Ki	-
EC50	-
IC50	958 μM (Aβ42 oligomers)
Inhibition	209 ± 69% (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)	357.79
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	349.151
Density(Computed by ADMETlab 2.0)	1.023
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	3
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.278
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.424
LogD(Computed by ADMETlab 2.0)	2.863

ADMET properties

logP(Computed by ADMETlab 2.0)	4.251
TPSA(Computed by SwissADME)	68.53
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.45

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.85