Basic information about inhibitors

IPAD-DB ID	C00129
Name	Sciadopitysin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 3 H 2 4 O 1 0
Molecular Weight	580.5g/mol
IUPAC Name	5, 7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
InChI	InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)27-15-25(38)32-23(36)13-22(35)30(33(32)43-27)20-10-17(6-9-26(20)41-3)28-14-24(37)31-21(34)11-19(40-2)12-29(31)42-28/h4-15, 34-36H, 1-3H3
InChIKey	YCXRBCHEOFVYEN-UHFFFAOYSA-N
Canonical SMILES	COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC
PubChem CID	5281696
DrugBank Accession Number	-
CAS Registry Number	521-34-6

Biological activity data

Ki	-
EC50	>10 μM（disassembling Aβ1–48 fibrillization）
IC50	2.28 ± 0.23 μM（Aβ1–42 fibrillization）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42 fibrillization
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	580.54
Hac(Computed by SwissADME)	43
Volume(Computed by ADMETlab 2.0)	573.704
Density(Computed by ADMETlab 2.0)	1.011
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	36
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-5.05
LogD(Computed by ADMETlab 2.0)	2.599

ADMET properties

logP(Computed by ADMETlab 2.0)	6.04
TPSA(Computed by SwissADME)	148.80 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	9

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.57 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MW>500
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, WLOGP>5.6, MR>130
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 2 violations: WLOGP>5.88, TPSA>131.6
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.55