Basic information about inhibitors

IPAD-DB ID	C00236
Name	Ladostigil
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 2 0 N 2 O 2
Molecular Weight	272.34 g/mol
IUPAC Name	[(3R)-3-(prop-2-ynylamino)-2, 3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
InChI	InChI=1S/C16H20N2O2/c1-4-10-17-15-9-7-12-6-8-13(11-14(12)15)20-16(19)18(3)5-2/h1, 6, 8, 11, 15, 17H, 5, 7, 9-10H2, 2-3H3/t15-/m1/s1
InChIKey	LHXOCOHMBFOVJS-OAHLLOKOSA-N
Canonical SMILES	CCN(C)C(=O)OC1=CC2=C(CCC2NCC#C)C=C1
PubChem CID	208907
DrugBank Accession Number	DB16213
CAS Registry Number	209394-27-4

Biological activity data

Ki	-
EC50	-
IC50	37.1 µM(MAO-B), 31.8 µM(AChE),
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	(1) Ladostigil exhibits neuroprotective, antioxidant, and anti-inflammatory activities including the regulation of amyloid precursor protein (APP) processing , activation of protein kinase C, and mitogen-activated protein kinase signaling pathways,
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	272.34
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	291.935
Density(Computed by ADMETlab 2.0)	0.932
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	9
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)	0.5
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-1.53
LogD(Computed by ADMETlab 2.0)	1.917

ADMET properties

logP(Computed by ADMETlab 2.0)	2.274
TPSA(Computed by SwissADME)	41.57
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	6

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)	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)	-6.57

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