Basic information about inhibitors

IPAD-DB ID	S00049
Name	Carvedilol
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 2 6 N 2 O 4
Molecular Weight	406.5 g/mol
IUPAC Name	1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
InChI	InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12, 17, 25-27H, 13-16H2, 1H3
InChIKey	OGHNVEJMJSYVRP-UHFFFAOYSA-N
Canonical SMILES	COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
PubChem CID	2585
DrugBank Accession Number	DB01136
CAS Registry Number	72956-09-3

Biological activity data

Ki	-
EC50
IC50	30 ± 6 μM(Aβ 1–40 fibril)
Inhibition	80–90 % at 20 μM
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-40
Effects
Research Models	IMR32 human neuroblastoma cells,
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	406.47
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	422.861
Density(Computed by ADMETlab 2.0)	0.961
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	13
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	21
Flexibility(Computed by ADMETlab 2.0)	0.476
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-4.346
LogD(Computed by ADMETlab 2.0)	3.472

ADMET properties

logP(Computed by ADMETlab 2.0)	3.632
TPSA(Computed by SwissADME)	75.74
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	10

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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.68

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