Basic information about inhibitors

IPAD-DB ID	D00073
Name	Cromolyn sodium
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 3 H 1 4 N a 2 O 1 1
Molecular Weight	512.3 g/mol
IUPAC Name	disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
InChI	InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2
InChIKey	VLARUOGDXDTHEH-UHFFFAOYSA-L
Canonical SMILES	C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]
PubChem CID	27503
DrugBank Accession Number	-
CAS Registry Number	15826-37-6

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ42
Effects	Inhibit Aβ polymerization in vitro, decrease the half-life of soluble Aβ in the brain
Research Models	In vitro, in APPswe/PS1dE9 mice, in vivo
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	512.33
Hac(Computed by SwissADME)	36
Volume(Computed by ADMETlab 2.0)	434.557
Density(Computed by ADMETlab 2.0)	1.072
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	11
fChar(Computed by ADMETlab 2.0)	-2
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0.308
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.16
LogD(Computed by ADMETlab 2.0)	-0.978

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.08
TPSA(Computed by SwissADME)	179.37
Hbond Acceptor(Computed by SwissADME)	11
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	8

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)	-8.06

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.17