Basic information about inhibitors

IPAD-DB ID	C00017
Name	5'-O-methyladenosine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 1 H 1 5 N 5 O 4
Molecular Weight	281.27 g/mol
IUPAC Name	(2R, 3R, 4S, 5R)-2-(6-aminopurin-9-yl)-5-(methoxymethyl)oxolane-3, 4-diol
InChI	InChI=1S/C11H15N5O4/c1-19-2-5-7(17)8(18)11(20-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5, 7-8, 11, 17-18H, 2H2, 1H3, (H2, 12, 13, 14)/t5-, 7-, 8-, 11-/m1/s1
InChIKey	MLFJPVLRZZMIIP-IOSLPCCCSA-N
Canonical SMILES	COCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
PubChem CID	6480505
DrugBank Accession Number	-
CAS Registry Number	20649-45-0

Biological activity data

Ki	-
EC50	-
IC50	>100 μM(AChE), >100 μM(BChE)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro
Main Source	From the n-BuOH fraction of Nelumbo nucifera stamens
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	281.27
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	252.742
Density(Computed by ADMETlab 2.0)	1.112
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	9
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	16
Flexibility(Computed by ADMETlab 2.0)	0.188
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-2.144
LogD(Computed by ADMETlab 2.0)	-0.406

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	128.54
Hbond Acceptor(Computed by SwissADME)	7
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	3

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
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)	-9.36

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55