Basic information about inhibitors

IPAD-DB ID	C00347
Name	Infractopicrin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 3 C l N 2 O
Molecular Weight	296.7 g/mol
IUPAC Name	1-aza-11-azoniapentacyclo[9.6.2.02, 7.08, 18.015, 19]nonadeca-2, 4, 6, 8(18), 9, 11(19), 15-heptaen-17-one;chloride
InChI	InChI=1S/C17H13N2O.ClH/c20-15-10-11-4-3-8-18-9-7-13-12-5-1-2-6-14(12)19(15)17(13)16(11)18;/h1-2, 5-7, 9-10H, 3-4, 8H2;1H/q+1;/p-1
InChIKey	ANXYOVQDHIBQTM-UHFFFAOYSA-M
Canonical SMILES	C1CC2=CC(=O)N3C4=CC=CC=C4C5=C3C2=[N+](C1)C=C5.[Cl-]
PubChem CID	46228995
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	9.72±0.19 μM（AChE）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit self-aggregation of Aβ1-40 and AChE
Research Models	In HepG2 and SH-SY5Y cells, Molecular modeling, in vitro
Main Source	Cortinarius infractus
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	296.75
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	270.816
Density(Computed by ADMETlab 2.0)	0.964
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.072
LogD(Computed by ADMETlab 2.0)	3.279

ADMET properties

logP(Computed by ADMETlab 2.0)	3.296
TPSA(Computed by SwissADME)	25.36
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
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)	-5.82

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	0
Bioavailability Score(Computed by SwissADME)	0.55