Basic information about inhibitors

IPAD-DB ID	S00828
Name	R(-)-Norapomorphine hydrobromide
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 6 B r N O 2
Molecular Weight	334.21 g/mol
IUPAC Name	5, 6, 6a, 7-tetrahydro-4H-dibenzo[de, g]quinoline-10, 11-diol;hydrobromide
InChI	InChI=1S/C16H15NO2.BrH/c18-13-5-4-10-8-12-14-9(6-7-17-12)2-1-3-11(14)15(10)16(13)19;/h1-5, 12, 17-19H, 6-8H2;1H
InChIKey	SKTWZBLODKWJOU-UHFFFAOYSA-N
Canonical SMILES	C1CNC2CC3=C(C4=CC=CC1=C24)C(=C(C=C3)O)O.Br
PubChem CID	163304539
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50	0.83 ± 0.27 μM(Aβ42 oligomer)
Inhibition	4.7 ± 1.8%%(Aβ42 fibril)
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ42 oligomers and fibrils
Effects
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	334.21
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	263.825
Density(Computed by ADMETlab 2.0)	0.959
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)	20
Flexibility(Computed by ADMETlab 2.0)	0
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-1.96
LogD(Computed by ADMETlab 2.0)	1.993

ADMET properties

logP(Computed by ADMETlab 2.0)	1.99
TPSA(Computed by SwissADME)	52.49
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
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)	Yes
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)	-6.35

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