Basic information about inhibitors

IPAD-DB ID	C00155
Name	LY2886721
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 8 H 1 6 F 2 N 4 O 2 S
Molecular Weight	390.4 g/mol
IUPAC Name	N-[3-[(4aS, 7aS)-2-amino-4, 4a, 5, 7-tetrahydrofuro[3, 4-d][1, 3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
InChI	InChI=1S/C18H16F2N4O2S/c19-11-1-4-15(22-6-11)16(25)23-12-2-3-14(20)13(5-12)18-9-26-7-10(18)8-27-17(21)24-18/h1-6, 10H, 7-9H2, (H2, 21, 24)(H, 23, 25)/t10-, 18-/m0/s1
InChIKey	NIDRNVHMMDAAIK-YPMLDQLKSA-N
Canonical SMILES	C1C2CSC(=NC2(CO1)C3=C(C=CC(=C3)NC(=O)C4=NC=C(C=C4)F)F)N
PubChem CID	49837968
DrugBank Accession Number	DB12547
CAS Registry Number	1262036-50-9

Biological activity data

Ki	-
EC50	-
IC50	20.3 nM(BACE-1)
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	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	390.41
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	356.778
Density(Computed by ADMETlab 2.0)	1.093
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	9
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	24
Flexibility(Computed by ADMETlab 2.0)	0.167
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.743
LogD(Computed by ADMETlab 2.0)	2.412

ADMET properties

logP(Computed by ADMETlab 2.0)	2.39
TPSA(Computed by SwissADME)	114.9
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	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)	-7.64

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