Basic information about inhibitors

IPAD-DB ID	C01374
Name	6-Methoxymellein
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 1 H 1 2 O 4
Molecular Weight	208.21 g/mol
IUPAC Name	(3R)-8-hydroxy-6-methoxy-3-methyl-3, 4-dihydroisochromen-1-one
InChI	InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6, 12H, 3H2, 1-2H3/t6-/m1/s1
InChIKey	AIFNAMVERSBWPS-ZCFIWIBFSA-N
Canonical SMILES	CC1CC2=C(C(=CC(=C2)OC)O)C(=O)O1
PubChem CID	83412
DrugBank Accession Number	-
CAS Registry Number	13410-15-6

Biological activity data

Ki	-
EC50	-
IC50	11.4±0.8 μM（eeAChE）, 98±3 μM（Aβ1-40 aggregation）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit AChE aggregation in the low micromolar range
Research Models	In Vitro
Main Source	Carrots
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	208.21
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	206.314
Density(Computed by ADMETlab 2.0)	1.009
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.083
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.714
LogD(Computed by ADMETlab 2.0)	2.213

ADMET properties

logP(Computed by ADMETlab 2.0)	2.95
TPSA(Computed by SwissADME)	55.76
Hbond Acceptor(Computed by SwissADME)	4
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)	Yes
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)	-5.86

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