Basic information about inhibitors

IPAD-DB ID	C00927
Name	(+)-Bicuculline
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 1 7 N O 6
Molecular Weight	367.4g/mol
IUPAC Name	(6R)-6-[(5S)-6-methyl-7, 8-dihydro-5H-[1, 3]dioxolo[4, 5-g]isoquinolin-5-yl]-6H-furo[3, 4-g][1, 3]benzodioxol-8-one
InChI	InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3, 6-7, 17-18H, 4-5, 8-9H2, 1H3/t17-, 18+/m0/s1
InChIKey	IYGYMKDQCDOMRE-ZWKOTPCHSA-N
Canonical SMILES	CN1CCC2=CC3=C(C=C2C1C4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3
PubChem CID	10237
DrugBank Accession Number	-
CAS Registry Number	485-49-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	367.35
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	348.42
Density(Computed by ADMETlab 2.0)	1.054
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	13
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	30
Flexibility(Computed by ADMETlab 2.0)	0.033
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-4.339
LogD(Computed by ADMETlab 2.0)	2.156

ADMET properties

logP(Computed by ADMETlab 2.0)	2.58
TPSA(Computed by SwissADME)	66.46 Ų
Hbond Acceptor(Computed by SwissADME)	7
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)	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)	-6.69 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.55