Basic information about inhibitors

IPAD-DB ID	C00729
Name	Icariin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 3 H 4 0 O 1 5
Molecular Weight	676.7 g/mol
IUPAC Name	5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
InChI	InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9, 11, 14, 20, 22-23, 25-28, 32-37, 39-42H, 10, 12H2, 1-4H3/t14-, 20+, 22-, 23+, 25+, 26-, 27+, 28+, 32-, 33+/m0/s1
InChIKey	TZJALUIVHRYQQB-XLRXWWTNSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
PubChem CID	5318997
DrugBank Accession Number	-
CAS Registry Number	489-32-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Inhibit Aβ1-42 aggregation in a dose-dependent manner, prevent the cytotoxicity of Aβ1-42 in SH-SY5Y cells
Research Models	In SH-SY5Y cells, in vitro
Main Source	Epimedium Brevicornum
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	676.66
Hac(Computed by SwissADME)	48
Volume(Computed by ADMETlab 2.0)	644.667
Density(Computed by ADMETlab 2.0)	1.049
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	15
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	31
Flexibility(Computed by ADMETlab 2.0)	0.29
Stero Centers(Computed by ADMETlab 2.0)	10
LogS(Computed by ADMETlab 2.0)	-3.781
LogD(Computed by ADMETlab 2.0)	2.066

ADMET properties

logP(Computed by ADMETlab 2.0)	1.587
TPSA(Computed by SwissADME)	238.2
Hbond Acceptor(Computed by SwissADME)	15
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)

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)	-9.25

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17