Basic information about inhibitors

IPAD-DB ID	C01345
Name	Lakoochin B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 9 H 3 4 O 4
Molecular Weight	446.6g/mol
IUPAC Name	4-[(2E)-3, 7-dimethylocta-2, 6-dienyl]-5-(6-hydroxy-1-benzofuran-2-yl)-6-(3-methylbut-2-enyl)benzene-1, 3-diol
InChI	InChI=1S/C29H34O4/c1-18(2)7-6-8-20(5)10-14-24-26(32)17-25(31)23(13-9-19(3)4)29(24)28-15-21-11-12-22(30)16-27(21)33-28/h7, 9-12, 15-17, 30-32H, 6, 8, 13-14H2, 1-5H3/b20-10+
InChIKey	SYIDABHGIYOYPG-KEBDBYFISA-N
Canonical SMILES	CC(=CCCC(=CCC1=C(C=C(C(=C1C2=CC3=C(O2)C=C(C=C3)O)CC=C(C)C)O)O)C)C
PubChem CID	6479925
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	1.08 ± 0.01 μM(AChE), 0.10 ± 0.0001 μM(BChE)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Artocarpus lakoocha
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	446.58
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	493.267
Density(Computed by ADMETlab 2.0)	0.905
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.421
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.091
LogD(Computed by ADMETlab 2.0)	4.887

ADMET properties

logP(Computed by ADMETlab 2.0)	7.96
TPSA(Computed by SwissADME)	73.83 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	8

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)	Yes
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)	-2.90 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME)	No, 2 violations: WLOGP>5.6, MR>130
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME)	No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME)	0.55