Basic information about inhibitors

IPAD-DB ID	C00033
Name	Leiokinine A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 4 H 1 7 N O 2
Molecular Weight	231.29 g/mol
IUPAC Name	3-methoxy-1-methyl-2-propylquinolin-4-one
InChI	InChI=1S/C14H17NO2/c1-4-7-12-14(17-3)13(16)10-8-5-6-9-11(10)15(12)2/h5-6, 8-9H, 4, 7H2, 1-3H3
InChIKey	GEGKYZYCKNLWLI-UHFFFAOYSA-N
Canonical SMILES	CCCC1=C(C(=O)C2=CC=CC=C2N1C)OC
PubChem CID	131525
DrugBank Accession Number	-
CAS Registry Number	132587-63-4

Biological activity data

Ki	-
EC50	-
IC50	0.21 mM(AChE),
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	In Vitro
Main Source	From Esenbeckia leiocarpa Engl
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	231.29
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	248.982
Density(Computed by ADMETlab 2.0)	0.928
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.347
LogD(Computed by ADMETlab 2.0)	2.363

ADMET properties

logP(Computed by ADMETlab 2.0)	2.5
TPSA(Computed by SwissADME)	31.23
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	3

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)	Yes
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)	-5.55

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