Basic information about inhibitors

IPAD-DB ID	C01303
Name	E2012
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 2 6 F N 3 O 2
Molecular Weight	419.5 g/mol
IUPAC Name	(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
InChI	InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11, 13-16, 18H, 4-5, 12H2, 1-3H3/b21-13+/t18-/m0/s1
InChIKey	PUOAETJYKQITMO-LANLRWRYSA-N
Canonical SMILES	CC1=CN(C=N1)C2=C(C=C(C=C2)C=C3CCCN(C3=O)C(C)C4=CC=C(C=C4)F)OC
PubChem CID	11560787
DrugBank Accession Number	DB05171
CAS Registry Number	870843-42-8

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	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	419.49
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	437.004
Density(Computed by ADMETlab 2.0)	0.959
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	25
Flexibility(Computed by ADMETlab 2.0)	0.2
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-4.859
LogD(Computed by ADMETlab 2.0)	3.709

ADMET properties

logP(Computed by ADMETlab 2.0)	4.319
TPSA(Computed by SwissADME)	47.36
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.78

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