Basic information about inhibitors

IPAD-DB ID	C00626
Name	Memantine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 2 H 2 1 N
Molecular Weight	179.30g/mol
IUPAC Name	3, 5-dimethyladamantan-1-amine
InChI	InChI=1S/C12H21N/c1-10-3-9-4-11(2, 6-10)8-12(13, 5-9)7-10/h9H, 3-8, 13H2, 1-2H3
InChIKey	BUGYDGFZZOZRHP-UHFFFAOYSA-N
Canonical SMILES	CC12CC3CC(C1)(CC(C3)(C2)N)C
PubChem CID	4054
DrugBank Accession Number	-
CAS Registry Number	19982-08-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	179.3
Hac(Computed by SwissADME)	13
Volume(Computed by ADMETlab 2.0)	201.436
Density(Computed by ADMETlab 2.0)	0.889
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	12
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-2.351
LogD(Computed by ADMETlab 2.0)	2.529

ADMET properties

logP(Computed by ADMETlab 2.0)	2.69
TPSA(Computed by SwissADME)	26.02 Ų
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
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)	Yes
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)	-5.50 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)	No, 2 violations: MW<200, Heteroatoms<2
Bioavailability Score(Computed by SwissADME)	0.55