Basic information about inhibitors

IPAD-DB ID	S00833
Name	Phenol red
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 4 O 5 S
Molecular Weight	354.4 g/mol
IUPAC Name	4-[3-(4-hydroxyphenyl)-1, 1-dioxo-2, 1λ6-benzoxathiol-3-yl]phenol
InChI	InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22, 23)24-19/h1-12, 20-21H
InChIKey	BELBBZDIHDAJOR-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
PubChem CID	4766
DrugBank Accession Number	-
CAS Registry Number	143-74-8

Biological activity data

Ki	-
EC50
IC50	426.25 ± 177.66 μM(Aβ42 oligomers)
Inhibition	132 ± 26%(Aβ42 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)	354.38
Hac(Computed by SwissADME)	25
Volume(Computed by ADMETlab 2.0)	341.686
Density(Computed by ADMETlab 2.0)	1.036
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.083
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.213
LogD(Computed by ADMETlab 2.0)	2.498

ADMET properties

logP(Computed by ADMETlab 2.0)	3.004
TPSA(Computed by SwissADME)	92.21
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	2

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
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)	-6.32

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)	0.55