Basic information about inhibitors

IPAD-DB ID	C00004
Name	Neferine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 8 H 4 4 N 2 O 6
Molecular Weight	624.8 g/mol
IUPAC Name	4-[[(1R)-6, 7-dimethoxy-2-methyl-3, 4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[[(1R)-6-methoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3, 4-dihydro-1H-isoquinolin-7-yl]oxy]phenol
InChI	InChI=1S/C38H44N2O6/c1-39-15-14-27-21-36(44-5)38(23-30(27)31(39)17-24-7-10-28(42-3)11-8-24)46-34-19-25(9-12-33(34)41)18-32-29-22-37(45-6)35(43-4)20-26(29)13-16-40(32)2/h7-12, 19-23, 31-32, 41H, 13-18H2, 1-6H3/t31-, 32-/m1/s1
InChIKey	MIBATSHDJRIUJK-ROJLCIKYSA-N
Canonical SMILES	CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC
PubChem CID	159654
DrugBank Accession Number	-
CAS Registry Number	2292-16-2

Biological activity data

Ki	-
EC50	-
IC50	14.19 ± 1.46 μM(AChE), 37.18 ± 0.59 μM(BChE), 28.51 ± 4.04 μM(BACE1),
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	In Vitro
Main Source	From Nelumbo nucifera embryos fractions
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	624.77
Hac(Computed by SwissADME)	46
Volume(Computed by ADMETlab 2.0)	657.563
Density(Computed by ADMETlab 2.0)	0.949
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	34
Flexibility(Computed by ADMETlab 2.0)	0.294
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-3.681
LogD(Computed by ADMETlab 2.0)	4.191

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	72.86
Hbond Acceptor(Computed by SwissADME)	8
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	10

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	-5.35

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55