Basic information about inhibitors

IPAD-DB ID	C00532
Name	Gnetin C
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 8 H 2 2 O 6
Molecular Weight	454.5g/mol
IUPAC Name	5-[(2S, 3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2, 3-dihydro-1-benzofuran-3-yl]benzene-1, 3-diol
InChI	InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15, 26, 28-33H/b2-1+/t26-, 28+/m0/s1
InChIKey	KVGHRSAHESCTFR-PDCCCBJGSA-N
Canonical SMILES	C1=CC(=CC=C1C=CC2=CC(=C3C(C(OC3=C2)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)O
PubChem CID	21633857
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	39 ± 5%(Aβ fibril)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	-
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	454.47
Hac(Computed by SwissADME)	34
Volume(Computed by ADMETlab 2.0)	468.529
Density(Computed by ADMETlab 2.0)	0.969
nRing(Computed by ADMETlab 2.0)	5
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)	29
Flexibility(Computed by ADMETlab 2.0)	0.138
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.288
LogD(Computed by ADMETlab 2.0)	3.851

ADMET properties

logP(Computed by ADMETlab 2.0)	5.65
TPSA(Computed by SwissADME)	110.38 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	4

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.24 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 1 violation: MR>130
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.55