Basic information about inhibitors

IPAD-DB ID	C00574
Name	Dihydroartemisinin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 2 4 O 5
Molecular Weight	284.35 g/mol
IUPAC Name	(1R, 4S, 5R, 8S, 9R, 10S, 12R, 13R)-1, 5, 9-trimethyl-11, 14, 15, 16-tetraoxatetracyclo[10.3.1.04, 13.08, 13]hexadecan-10-ol
InChI	InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3, 18-13)19-20-15/h8-13, 16H, 4-7H2, 1-3H3/t8-, 9-, 10+, 11+, 12+, 13-, 14-, 15-/m1/s1
InChIKey	BJDCWCLMFKKGEE-ISOSDAIHSA-N
Canonical SMILES	CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C
PubChem CID	3000518
DrugBank Accession Number	-
CAS Registry Number	71939-50-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Alleviated memory and cognitive deficits in APP/PS1 mice, decrease Aβ aggregation
Research Models	In APP/PS1 mice, in CCK-8 cell
Main Source	Artemisia annua
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	284.35
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	277.722
Density(Computed by ADMETlab 2.0)	1.023
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-4.25
LogD(Computed by ADMETlab 2.0)	2.831

ADMET properties

logP(Computed by ADMETlab 2.0)	2.708
TPSA(Computed by SwissADME)	57.15
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
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)	-5.91

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55