Basic information about inhibitors

IPAD-DB ID	C00653
Name	D-(+)-nicotine
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 4 N 2
Molecular Weight	162.23 g/mol
IUPAC Name	3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
InChI	InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2, 4, 6, 8, 10H, 3, 5, 7H2, 1H3/t10-/m1/s1
InChIKey	SNICXCGAKADSCV-SNVBAGLBSA-N
Canonical SMILES	CN1CCCC1C2=CN=CC=C2
PubChem CID	157672
DrugBank Accession Number	-
CAS Registry Number	25162-00-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	Delay Aβ fibril formation and maintain a population of less toxic Aβ species
Research Models	In SH-SY5Y cell, in vitro
Main Source	Synthesized on the roots of nightshades and accumulated on leaves
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	162.23
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	178.488
Density(Computed by ADMETlab 2.0)	0.908
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	11
Flexibility(Computed by ADMETlab 2.0)	0.091
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	0.573
LogD(Computed by ADMETlab 2.0)	0.735

ADMET properties

logP(Computed by ADMETlab 2.0)	0.885
TPSA(Computed by SwissADME)	16.13
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	1

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)	-6.46

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)	1
Bioavailability Score(Computed by SwissADME)	0.55