Basic information about inhibitors

IPAD-DB ID	C00936
Name	Matrine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 5 H 2 4 N 2 O
Molecular Weight	248.36g/mol
IUPAC Name	(1R, 2R, 9S, 17S)-7, 13-diazatetracyclo[7.7.1.02, 7.013, 17]heptadecan-6-one
InChI	InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13, 15H, 1-10H2/t11-, 12+, 13+, 15-/m0/s1
InChIKey	ZSBXGIUJOOQZMP-JLNYLFASSA-N
Canonical SMILES	C1CC2C3CCCN4C3C(CCC4)CN2C(=O)C1
PubChem CID	91466
DrugBank Accession Number	-
CAS Registry Number	519-02-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	PASS
Target Protein	Aβ42 oligomers
Effects	(1) Matrine could maintain or even enhance the cytotrophic effect of Aβ42 monomers, (2) Matrine could promote the disaggregation of immature Aβ42 oligomers, (3)Matrine could exert cytoprotective effect by making the mature Aβ42 oligomer non-toxic or inert, (4)The toxic site of Aβ42 oligomers might be located in the integrated N-terminal region of Aβ42 chains,
Research Models	SH-SY5Y cell, Molecular docking, BALB/C mice,
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	248.36
Hac(Computed by SwissADME)	18
Volume(Computed by ADMETlab 2.0)	261.918
Density(Computed by ADMETlab 2.0)	0.948
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	16
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-1.776
LogD(Computed by ADMETlab 2.0)	1.123

ADMET properties

logP(Computed by ADMETlab 2.0)	1.87
TPSA(Computed by SwissADME)	23.55 Ų
Hbond Acceptor(Computed by SwissADME)	2
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)	No
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)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.70 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