Basic information about inhibitors

IPAD-DB ID	C00595
Name	Gneafricanin A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	5-((2S, 3S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-((E)-4-hydroxy-3-methoxystyryl)-2, 3-dihydrobenzofuran-3-yl)benzene-1, 3-diol
InChI	InChI=1S/C30H26O8/c1-36-25-10-16(5-7-22(25)33)3-4-17-9-24(35)29-27(11-17)38-30(18-6-8-23(34)26(14-18)37-2)28(29)19-12-20(31)15-21(32)13-19/h3-15, 28, 30-35H, 1-2H3/b4-3+/t28-, 30+/m0/s1
InChIKey	MHMRULDHUIFSEU-KGEHFXIGSA-N
Canonical SMILES	OC1=C(OC)C=C([C@@H]2[C@@H](C3=CC(O)=CC(O)=C3)C4=C(O)C=C(/C=C/C5=CC(OC)=C(O)C=C5)C=C4O2)C=C1
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	40 ± 6%(Aβ fibril)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	514.52
Hac(Computed by SwissADME)	38
Volume(Computed by ADMETlab 2.0)	520.702
Density(Computed by ADMETlab 2.0)	0.987
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	29
Flexibility(Computed by ADMETlab 2.0)	0.207
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.28
LogD(Computed by ADMETlab 2.0)	3.624

ADMET properties

logP(Computed by ADMETlab 2.0)	5.67
TPSA(Computed by SwissADME)	128.84 Ų
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	6

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
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)	-5.64 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MW>500
Ghose(Computed by SwissADME)	No, 2 violations: MW>480, 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