Basic information about inhibitors

IPAD-DB ID	C00168
Name	Galanthamine
Category	Natural compounds
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	22.16 ± 0.91 μg/ml(BChE)
Inhibition	100 μg/ml:81.93± 2.52%(BChE)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	-
Ref. Link

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