Basic information about inhibitors

IPAD-DB ID	D00035
Name	Dopamine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 8 H 1 1 N O 2
Molecular Weight	153.18 g/mol
IUPAC Name	4-(2-aminoethyl)benzene-1,2-diol
InChI	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2
InChIKey	VYFYYTLLBUKUHU-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C1CCN)O)O
PubChem CID	681
DrugBank Accession Number	DB00988
CAS Registry Number	51-61-6

Biological activity data

Ki
EC50	0.01μM (Aβ1-40 50μM), 0.04μM (Aβ1-42 25μM), 0.21μM (Aβ1-40 25μM), 0.23μM (Aβ1-42 25μM)
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	fAβ1-42
Effects	Dose-dependently inhibited fAβ formation from fresh Aβ, and destabilized preformed fAβ
Research Models	In vitro
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	153.18
Hac(Computed by SwissADME)	11
Volume(Computed by ADMETlab 2.0)	159.036
Density(Computed by ADMETlab 2.0)	0.963
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	6
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-0.879
LogD(Computed by ADMETlab 2.0)	-0.108

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.455
TPSA(Computed by SwissADME)	66.48
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	2

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)	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)	-7.93

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55