Basic information about inhibitors

IPAD-DB ID	C00136
Name	Leptomerine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 5 N O
Molecular Weight	201.26g/mol
IUPAC Name	1-methyl-2-propylquinolin-4-one
InChI	InChI=1S/C13H15NO/c1-3-6-10-9-13(15)11-7-4-5-8-12(11)14(10)2/h4-5, 7-9H, 3, 6H2, 1-2H3
InChIKey	HHCLDHNLTJDYEN-UHFFFAOYSA-N
Canonical SMILES	CCCC1=CC(=O)C2=CC=CC=C2N1C
PubChem CID	10856530
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	2.5 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
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	201.26
Hac(Computed by SwissADME)	15
Volume(Computed by ADMETlab 2.0)	222.896
Density(Computed by ADMETlab 2.0)	0.902
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.64
LogD(Computed by ADMETlab 2.0)	2.422

ADMET properties

logP(Computed by ADMETlab 2.0)	2.49
TPSA(Computed by SwissADME)	22.00 Ų
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.33 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)	Yes
Bioavailability Score(Computed by SwissADME)	0.55