Basic information about inhibitors

IPAD-DB ID	D00067
Name	Galantamine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 1 N O 3
Molecular Weight	287.35 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-ol
InChI	InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
InChIKey	ASUTZQLVASHGKV-JDFRZJQESA-N
Canonical SMILES	CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
PubChem CID	9651
DrugBank Accession Number	DB00674
CAS Registry Number	357-70-0

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	Inhibit both Aβ1-40 and Aβ1-42 aggregation, protect against Aβ1-40 and Aβ1-42 toxicity
Research Models	In SH-SY5Y cells
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	287.35
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	295.184
Density(Computed by ADMETlab 2.0)	0.973
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	16
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0.05
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-1.243
LogD(Computed by ADMETlab 2.0)	0.952

ADMET properties

logP(Computed by ADMETlab 2.0)	1.389
TPSA(Computed by SwissADME)	41.93
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.75

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