Basic information about inhibitors

IPAD-DB ID	S00170
Name	Caproctamine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 4 0 H 6 6 N 4 O 4
Molecular Weight	667.0 g/mol
IUPAC Name	6-[(2-methoxyphenyl)methyl-methylamino]-N-[8-[6-[(2-methoxyphenyl)methyl-methylamino]hexanoyl-methylamino]octyl]-N-methylhexanamide
InChI	InChI=1S/C40H66N4O4/c1-41(33-35-23-15-17-25-37(35)47-5)29-19-11-13-27-39(45)43(3)31-21-9-7-8-10-22-32-44(4)40(46)28-14-12-20-30-42(2)34-36-24-16-18-26-38(36)48-6/h15-18, 23-26H, 7-14, 19-22, 27-34H2, 1-6H3
InChIKey	HDAQKLAKMZNBQB-UHFFFAOYSA-N
Canonical SMILES	CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)CC1=CC=CC=C1OC)CC2=CC=CC=C2OC
PubChem CID	10055202
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 muscarinic M2 receptor
Research Models
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	666.98
Hac(Computed by SwissADME)	48
Volume(Computed by ADMETlab 2.0)	741.339
Density(Computed by ADMETlab 2.0)	0.899
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	8
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	2.071
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.853
LogD(Computed by ADMETlab 2.0)	3.942

ADMET properties

logP(Computed by ADMETlab 2.0)	5.291
TPSA(Computed by SwissADME)	65.56
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	29

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)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.58

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	3
Bioavailability Score(Computed by SwissADME)	0.55