Basic information about inhibitors

IPAD-DB ID	C00349
Name	Selegiline
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 7 N
Molecular Weight	187.28g/mol
IUPAC Name	(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
InChI	InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1, 5-9, 12H, 10-11H2, 2-3H3/t12-/m1/s1
InChIKey	MEZLKOACVSPNER-GFCCVEGCSA-N
Canonical SMILES	CC(CC1=CC=CC=C1)N(C)CC#C
PubChem CID	26757
DrugBank Accession Number	-
CAS Registry Number	14611-51-9

Biological activity data

Ki	-
EC50	-
IC50	9.79 ± 0.8μM(MAOB)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In vitro, Molecular docking, molecular dynamics (MD) simulations
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	187.28
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	222.662
Density(Computed by ADMETlab 2.0)	0.84
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0.571
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.207
LogD(Computed by ADMETlab 2.0)	2.925

ADMET properties

logP(Computed by ADMETlab 2.0)	2.18
TPSA(Computed by SwissADME)	3.24 Ų
Hbond Acceptor(Computed by SwissADME)	1
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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.36 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	No, 2 violations: MW<200, Heteroatoms<2
Bioavailability Score(Computed by SwissADME)	0.55