Basic information about inhibitors

IPAD-DB ID	S01273
Name	Phenolsulfonphthalein
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 1 3 N a O 5 S
Molecular Weight	376.4 g/mol
IUPAC Name	sodium;2-[(4-hydroxyphenyl)-(4-oxocyclohexa-2, 5-dien-1-ylidene)methyl]benzenesulfonate
InChI	InChI=1S/C19H14O5S.Na/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;/h1-12, 20H, (H, 22, 23, 24);/q;+1/p-1
InChIKey	RBFZWTMVVUVHLM-UHFFFAOYSA-M
Canonical SMILES	C1=CC=C(C(=C1)C(=C2C=CC(=O)C=C2)C3=CC=C(C=C3)O)S(=O)(=O)[O-].[Na+]
PubChem CID	4013450
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	IAPP
Effects	Interact with insulin and inhibit its aggregation process
Research Models
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	376.36
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	346.288
Density(Computed by ADMETlab 2.0)	1.02
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	-1
nRig(Computed by ADMETlab 2.0)	22
Flexibility(Computed by ADMETlab 2.0)	0.136
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.565
LogD(Computed by ADMETlab 2.0)	0.612

ADMET properties

logP(Computed by ADMETlab 2.0)	1.528
TPSA(Computed by SwissADME)	102.88
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	3

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)	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)	-6.48

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