Basic information about inhibitors

IPAD-DB ID	S00851
Name	Phthalocyanine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 2 H 1 8 N 8
Molecular Weight	514.5 g/mol
IUPAC Name	2, 11, 20, 29, 37, 38, 39, 40-octazanonacyclo[28.6.1.13, 10.112, 19.121, 28.04, 9.013, 18.022, 27.031, 36]tetraconta-1, 3, 5, 7, 9, 11, 13, 15, 17, 19(39), 20, 22, 24, 26, 28, 30(37), 31, 33, 35-nonadecaene
InChI	InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H, (H2, 33, 34, 35, 36, 37, 38, 39, 40)
InChIKey	IEQIEDJGQAUEQZ-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C(N5)N=C7C8=CC=CC=C8C(=N7)N=C2N3)C9=CC=CC=C94
PubChem CID	86280045
DrugBank Accession Number	-
CAS Registry Number	574-93-6

Biological activity data

Ki	-
EC50
IC50	3.2 μM(Aβ ), 67.0 μM(Tau filaments)
Inhibition	1.3 ± 1 %(Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ
Effects
Research Models	In vitro, Escherichia coli BL21(DE3)
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	514.54
Hac(Computed by SwissADME)	40
Volume(Computed by ADMETlab 2.0)	522.901
Density(Computed by ADMETlab 2.0)	0.983
nRing(Computed by ADMETlab 2.0)	9
MaxRing(Computed by ADMETlab 2.0)	36
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	48
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.477
LogD(Computed by ADMETlab 2.0)	4.187

ADMET properties

logP(Computed by ADMETlab 2.0)	6.379
TPSA(Computed by SwissADME)	105.74
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	0

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	Yes
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)	-4.6

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.17