Basic information about inhibitors

IPAD-DB ID	C00340
Name	Emodin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 1 0 O 5
Molecular Weight	270.24 g/mol
IUPAC Name	1, 3, 8-trihydroxy-6-methylanthracene-9, 10-dione
InChI	InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5, 16-18H, 1H3
InChIKey	RHMXXJGYXNZAPX-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC
PubChem CID	3220
DrugBank Accession Number	-
CAS Registry Number	518-82-1

Biological activity data

Ki	20.0 µM(BACE1)
EC50	-
IC50	9.17±0.41 µg/mL(AChE), 157±2.03 µg/mL(BChE), 4.48±0.09 µg/mL(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Cassia obtusifolia
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	284.26
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	282.482
Density(Computed by ADMETlab 2.0)	1.006
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	18
Flexibility(Computed by ADMETlab 2.0)	0.056
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.12
LogD(Computed by ADMETlab 2.0)	3.033

ADMET properties

logP(Computed by ADMETlab 2.0)	4.271
TPSA(Computed by SwissADME)	83.83
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)

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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.88

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