Basic information about inhibitors

IPAD-DB ID	S00043
Name	BSB
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 1 7 B r O 6
Molecular Weight	481.3 g/mol
IUPAC Name	5-[(E)-2-[3-bromo-4-[(E)-2-(3-carboxy-4-hydroxyphenyl)ethenyl]phenyl]ethenyl]-2-hydroxybenzoic acid
InChI	InChI=1S/C24H17BrO6/c25-20-13-16(2-1-14-5-9-21(26)18(11-14)23(28)29)4-8-17(20)7-3-15-6-10-22(27)19(12-15)24(30)31/h1-13, 26-27H, (H, 28, 29)(H, 30, 31)/b2-1+, 7-3+
InChIKey	ZVECSLHUCRIBDY-WMWQKROPSA-N
Canonical SMILES	C1=CC(=C(C=C1C=CC2=CC(=C(C=C2)O)C(=O)O)Br)C=CC3=CC(=C(C=C3)O)C(=O)O
PubChem CID	10184360
DrugBank Accession Number	-
CAS Registry Number	291766-06-8

Biological activity data

Ki	-
EC50
IC50
Inhibition	2.5 ± 1.2%(Aβ40 fibril)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ42 oligomers and fibrils
Effects
Research Models	In vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	481.29
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	435.742
Density(Computed by ADMETlab 2.0)	1.102
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.273
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.789
LogD(Computed by ADMETlab 2.0)	3.565

ADMET properties

logP(Computed by ADMETlab 2.0)	6.642
TPSA(Computed by SwissADME)	115.06
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	4
Rotatable Bonds(Computed by SwissADME)	6

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
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)	-4.55

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.56