Basic information about inhibitors

IPAD-DB ID	C00059
Name	Pergolide
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 9 H 2 6 N 2 S
Molecular Weight	314.5 g/mol
IUPAC Name	(6aR, 9R, 10aR)-9-(methylsulfanylmethyl)-7-propyl-6, 6a, 8, 9, 10, 10a-hexahydro-4H-indolo[4, 3-fg]quinoline
InChI	InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6, 10, 13, 16, 18, 20H, 3, 7-9, 11-12H2, 1-2H3/t13-, 16-, 18-/m1/s1
InChIKey	YEHCICAEULNIGD-MZMPZRCHSA-N
Canonical SMILES	CCCN1CC(CC2C1CC3=CNC4=CC=CC2=C34)CSC
PubChem CID	47811
DrugBank Accession Number	-
CAS Registry Number	66104-22-1

Biological activity data

Ki	-
EC50	-
IC50	0.89 μM (fAβ1-40), 2.0 μM (fAβ1-42),
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	314.49
Hac(Computed by SwissADME)	22
Volume(Computed by ADMETlab 2.0)	332.911
Density(Computed by ADMETlab 2.0)	0.944
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	15
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.211
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-4.297
LogD(Computed by ADMETlab 2.0)	4.193

ADMET properties

logP(Computed by ADMETlab 2.0)	4.456
TPSA(Computed by SwissADME)	44.33
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	4

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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-5.26

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