Basic information about inhibitors

IPAD-DB ID	D00025
Name	L–Dopamine
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 8 H 1 1 N O 3
Molecular Weight	153.19 g/mol
IUPAC Name	4-(2-aminoethyl)benzene-1,3-diol
InChI	InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H3
InChIKey	VYFYYTLLBUKUHU-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=C(C=C2CCN)O)O
PubChem CID	682
DrugBank Accession Number	DB00989
CAS Registry Number	51-61-7

Biological activity data

Ki	-
EC50	-
IC50	5.0 μM (fAβ1-40), 1.7 μM (fAβ1-42),
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	0
Hac(Computed by SwissADME)	0
Volume(Computed by ADMETlab 2.0)
Density(Computed by ADMETlab 2.0)
nRing(Computed by ADMETlab 2.0)
MaxRing(Computed by ADMETlab 2.0)
nHet(Computed by ADMETlab 2.0)
fChar(Computed by ADMETlab 2.0)
nRig(Computed by ADMETlab 2.0)
Flexibility(Computed by ADMETlab 2.0)
Stero Centers(Computed by ADMETlab 2.0)
LogS(Computed by ADMETlab 2.0)
LogD(Computed by ADMETlab 2.0)

ADMET properties

logP(Computed by ADMETlab 2.0)
TPSA(Computed by SwissADME)	0
Hbond Acceptor(Computed by SwissADME)	4
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)	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)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.56