Basic information about inhibitors

IPAD-DB ID	C00383
Name	Ellipticine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 4 N 2
Molecular Weight	246.31g/mol
IUPAC Name	5, 11-dimethyl-6H-pyrido[4, 3-b]carbazole
InChI	InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9, 19H, 1-2H3
InChIKey	CTSPAMFJBXKSOY-UHFFFAOYSA-N
Canonical SMILES	CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
PubChem CID	3213
DrugBank Accession Number	-
CAS Registry Number	519-23-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	IC50=2.23μM(KB), IC50=2.26μM(NCI-H187), IC50=1.60μM(Vero),
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	Kidney fibroblast (Vero) cells, oral human carcinoma (KB) cells, human breast cancer (MCF-7) cells, lung cancer (NCI-H187) cells
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	246.31
Hac(Computed by SwissADME)	19
Volume(Computed by ADMETlab 2.0)	269.264
Density(Computed by ADMETlab 2.0)	0.914
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	20
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-4.172
LogD(Computed by ADMETlab 2.0)	3.946

ADMET properties

logP(Computed by ADMETlab 2.0)	4.49
TPSA(Computed by SwissADME)	28.68 Ų
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	0

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)	Yes
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)	-4.39 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