Basic information about inhibitors

IPAD-DB ID	C00389
Name	Memogain
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 5 N O 4
Molecular Weight	391.5 g/mol
IUPAC Name	[(1S, 12S, 14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01, 12.06, 17]heptadeca-6(17), 7, 9, 15-tetraen-14-yl] benzoate
InChI	InChI=1S/C24H25NO4/c1-25-13-12-24-11-10-18(28-23(26)16-6-4-3-5-7-16)14-20(24)29-22-19(27-2)9-8-17(15-25)21(22)24/h3-11, 18, 20H, 12-15H2, 1-2H3/t18-, 20-, 24-/m0/s1
InChIKey	JKVNJTYHRABHIY-WXVUKLJWSA-N
Canonical SMILES	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)OC(=O)C5=CC=CC=C5
PubChem CID	44240142
DrugBank Accession Number	-
CAS Registry Number	224169-27-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	-
Main Source	An analog of galantamine
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	391.46
Hac(Computed by SwissADME)	29
Volume(Computed by ADMETlab 2.0)	405.944
Density(Computed by ADMETlab 2.0)	0.964
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	16
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	27
Flexibility(Computed by ADMETlab 2.0)	0.148
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-4.191
LogD(Computed by ADMETlab 2.0)	2.976

ADMET properties

logP(Computed by ADMETlab 2.0)	3.415
TPSA(Computed by SwissADME)	48
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	4

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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.8

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