Basic information about inhibitors

IPAD-DB ID	C00331
Name	Fungerin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 3 H 1 8 N 2 O 2
Molecular Weight	234.29 g/mol
IUPAC Name	methyl (E)-3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate
InChI	InChI=1S/C13H18N2O2/c1-10(2)5-7-12-11(14-9-15(12)3)6-8-13(16)17-4/h5-6, 8-9H, 7H2, 1-4H3/b8-6+
InChIKey	LLJZWVUHEIKSRC-SOFGYWHQSA-N
Canonical SMILES	CC(=CCC1=C(N=CN1C)C=CC(=O)OC)C
PubChem CID	10082774
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	86.0±15.0 μM（eeAChE）, 1.75±0.59 μM（esBChE）, 33±9 μM（Aβ1-40 aggregation, 100μM）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	Inhibit both AChE and BChE, inhibit Aβ1-40 aggregation in the high micromolar range
Research Models	In Vitro
Main Source	Fusarium sp
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	234.29
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	251.239
Density(Computed by ADMETlab 2.0)	0.932
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	5
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0.625
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.442
LogD(Computed by ADMETlab 2.0)	2.27

ADMET properties

logP(Computed by ADMETlab 2.0)	2.548
TPSA(Computed by SwissADME)	44.12
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.1

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