Basic information about inhibitors

IPAD-DB ID	S00062
Name	Lipocrine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 2 4 H 3 2 C l N 3 O S 2
Molecular Weight	478.1 g/mol
IUPAC Name	N-[3-[(6-chloro-1, 2, 3, 4-tetrahydroacridin-9-yl)amino]propyl]-5-(dithiolan-3-yl)pentanamide
InChI	InChI=1S/C24H32ClN3OS2/c25-17-10-11-20-22(16-17)28-21-8-3-2-7-19(21)24(20)27-14-5-13-26-23(29)9-4-1-6-18-12-15-30-31-18/h10-11, 16, 18H, 1-9, 12-15H2, (H, 26, 29)(H, 27, 28)
InChIKey	QVGXTQPZHCDXRZ-UHFFFAOYSA-N
Canonical SMILES	C1CCC2=NC3=C(C=CC(=C3)Cl)C(=C2C1)NCCCNC(=O)CCCCC4CCSS4
PubChem CID	11375002
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit AChE and ROS
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	478.11
Hac(Computed by SwissADME)	31
Volume(Computed by ADMETlab 2.0)	467.625
Density(Computed by ADMETlab 2.0)	1.02
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.435
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-4.214
LogD(Computed by ADMETlab 2.0)	4.051

ADMET properties

logP(Computed by ADMETlab 2.0)	5.661
TPSA(Computed by SwissADME)	104.62
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	11

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
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)	-4.86

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55