Basic information about inhibitors

IPAD-DB ID	C00232
Name	Pulmonarin B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 2 7 B r 2 N 2 O 2 +
Molecular Weight	451.2 g/mol
IUPAC Name	5-[[2-(3, 5-dibromo-4-methoxyphenyl)acetyl]amino]pentyl-trimethylazanium
InChI	InChI=1S/C17H26Br2N2O2/c1-21(2, 3)9-7-5-6-8-20-16(22)12-13-10-14(18)17(23-4)15(19)11-13/h10-11H, 5-9, 12H2, 1-4H3/p+1
InChIKey	ZFCFWTKTJYTCIV-UHFFFAOYSA-O
Canonical SMILES	C[N+](C)(C)CCCCCNC(=O)CC1=CC(=C(C(=C1)Br)OC)Br
PubChem CID	76313965
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	37.02±2.11 μM（EeAChE）, 30.70±1.44 μM（eqBChE）
Inhibition	29.78±1.45%（self-induced Aβ aggregation）, 27.60±1.96%（AChE-induced Aβ aggregation）
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	Show AChE and BChE inhibitory activity, inhibit self-induced and AChE-induced Aβ aggregation, not show significant hepatotoxicity
Research Models	Molecular modeling studies, kinetic study, in HepG2 cell
Main Source	Marine natural product
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	451.22
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	362.945
Density(Computed by ADMETlab 2.0)	1.237
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	1
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	1.429
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	0.593
LogD(Computed by ADMETlab 2.0)	0.095

ADMET properties

logP(Computed by ADMETlab 2.0)	1.037
TPSA(Computed by SwissADME)	38.33
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
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)	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)	-6.49

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