Basic information about inhibitors

IPAD-DB ID	C00869
Name	Phlorizin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 4 O 1 0
Molecular Weight	436.4g/mol
IUPAC Name	1-[2, 4-dihydroxy-6-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one
InChI	InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2, 4-5, 7-8, 16, 18-24, 26-29H, 3, 6, 9H2/t16-, 18-, 19+, 20-, 21-/m1/s1
InChIKey	IOUVKUPGCMBWBT-QNDFHXLGSA-N
Canonical SMILES	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O
PubChem CID	6072
DrugBank Accession Number	-
CAS Registry Number	60-81-1, 7061-54-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	(1) Phlorizin did appear to slightly change the morphology of species to marginally more disordered than untreated fibrils,
Research Models	Neuro-2a cells
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	436.41
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	415.55
Density(Computed by ADMETlab 2.0)	1.05
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.368
Stero Centers(Computed by ADMETlab 2.0)	5
LogS(Computed by ADMETlab 2.0)	-3.077
LogD(Computed by ADMETlab 2.0)	0.939

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.2
TPSA(Computed by SwissADME)	177.14 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	7
Rotatable Bonds(Computed by SwissADME)	7

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)	-8.58 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: NHorOH>5
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 2 violations: TPSA>150, H-don>5
Bioavailability Score(Computed by SwissADME)	0.55