Basic information about inhibitors

IPAD-DB ID	C01300
Name	Luotonin A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 1 N 3 O
Molecular Weight	285.3 g/mol
IUPAC Name	3, 11, 21-triazapentacyclo[11.8.0.02, 11.04, 9.015, 20]henicosa-1(21), 2, 4, 6, 8, 13, 15, 17, 19-nonaen-10-one
InChI	InChI=1S/C18H11N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(10-21(17)18)9-11-5-1-3-7-14(11)19-16/h1-9H, 10H2
InChIKey	LUMDXNLBIYLTER-UHFFFAOYSA-N
Canonical SMILES	C1C2=CC3=CC=CC=C3N=C2C4=NC5=CC=CC=C5C(=O)N41
PubChem CID	10334120
DrugBank Accession Number	-
CAS Registry Number	205989-12-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
Main Source	From Callyspongia samarensis extracts
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	285.3
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	292.518
Density(Computed by ADMETlab 2.0)	0.975
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	21
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	26
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-6.134
LogD(Computed by ADMETlab 2.0)	3.359

ADMET properties

logP(Computed by ADMETlab 2.0)	2.97
TPSA(Computed by SwissADME)	47.78 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
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)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.12 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