Basic information about inhibitors

IPAD-DB ID	D01432
Name	Rivastigmine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 1 4 H 2 2 N 2 O 2
Molecular Weight	250.34 g/mol
IUPAC Name	[3-[(1S)-1-(dimethylamino)ethyl]phenyl] N-ethyl-N-methylcarbamate
InChI	InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1
InChIKey	XSVMFMHYUFZWBK-NSHDSACASA-N
Canonical SMILES	CCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C
PubChem CID	77991
DrugBank Accession Number	DB00989
CAS Registry Number	123441-03-2

Biological activity data

Ki
EC50
IC50	0.864 μM (hBChE)
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	hBChE
Effects
Research Models	SH-SY5Y neuroblastoma cell , molecular docking , Molecular dynamics simulations
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	250.34
Hac(Computed by SwissADME)	18
Volume(Computed by ADMETlab 2.0)	271.172
Density(Computed by ADMETlab 2.0)	0.923
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0.857
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-1.999
LogD(Computed by ADMETlab 2.0)	1.765

ADMET properties

logP(Computed by ADMETlab 2.0)	2.393
TPSA(Computed by SwissADME)	32.78
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	6

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)	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)	-6.2

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