Basic information about inhibitors

IPAD-DB ID	C00105
Name	Obtusifolin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 2 O 5
Molecular Weight	284.26g/mol
IUPAC Name	2, 8-dihydroxy-1-methoxy-3-methylanthracene-9, 10-dione
InChI	InChI=1S/C16H12O5/c1-7-6-9-12(16(21-2)13(7)18)15(20)11-8(14(9)19)4-3-5-10(11)17/h3-6, 17-18H, 1-2H3
InChIKey	NYRXUBDGDSRBGB-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=C(C(=C1O)OC)C(=O)C3=C(C2=O)C=CC=C3O
PubChem CID	3083575
DrugBank Accession Number	-
CAS Registry Number	477-85-0

Biological activity data

Ki	-
EC50	-
IC50	18.5±0.10 µg/mL(AChE), 284±1.92 µg/mL(BChE), 64.8±1.77 µg/mL(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
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)	-4.805
LogD(Computed by ADMETlab 2.0)	2.483

ADMET properties

logP(Computed by ADMETlab 2.0)	2.19
TPSA(Computed by SwissADME)	83.83 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	1

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 cm/s

Druglikeness

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