Basic information about inhibitors

IPAD-DB ID	S00161
Name	Fast green FCF
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 3 7 H 3 4 N 2 N a 2 O 1 0 S 3
Molecular Weight	808.9g/mol
IUPAC Name	disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phenyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2, 5-dien-1-ylidene]methyl]-5-hydroxybenzenesulfonate
InChI	InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50(41, 42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47, 48)49)29-13-17-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44, 45)46;;/h5-23H, 3-4, 24-25H2, 1-2H3, (H3, 41, 42, 43, 44, 45, 46, 47, 48, 49);;/q;2*+1/p-2
InChIKey	RZSYLLSAWYUBPE-UHFFFAOYSA-L
Canonical SMILES	CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na+]
PubChem CID	16887
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-40
Effects	Prevent Aβ fibrillation in vitro, alleviate the cytotoxicity induced by Aβ40 fibrillogenesis, disassemble mature Aβ40 fibrils, prevent Aβ42-induced impairment of object recognition in mice, prevent the Aβ42-induced impairment of spatial learning and memory
Research Models	MD, in vitro, in AD mice, in PC12 cells
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	808.85
Hac(Computed by SwissADME)	54
Volume(Computed by ADMETlab 2.0)	726.329
Density(Computed by ADMETlab 2.0)	1.049
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	-2
nRig(Computed by ADMETlab 2.0)	38
Flexibility(Computed by ADMETlab 2.0)	0.316
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.275
LogD(Computed by ADMETlab 2.0)	0.718

ADMET properties

logP(Computed by ADMETlab 2.0)	1.197
TPSA(Computed by SwissADME)	223.22
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	12

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)	-8.07

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	2
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.17