Basic information about inhibitors

IPAD-DB ID	C00306
Name	Tenuazonic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 5 N O 3
Molecular Weight	197.23 g/mol
IUPAC Name	4-acetyl-2-butan-2-yl-3-hydroxy-1, 2-dihydropyrrol-5-one
InChI	InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5, 8, 13H, 4H2, 1-3H3, (H, 11, 14)
InChIKey	CEIZFXOZIQNICU-UHFFFAOYSA-N
Canonical SMILES	CCC(C)C1C(=C(C(=O)N1)C(=O)C)O
PubChem CID	54678599
DrugBank Accession Number	-
CAS Registry Number	128892-49-9

Biological activity data

Ki	-
EC50	-
IC50	8.13±0.08 μM（eeAChE）, 50±8 μM（Aβ1-40 aggregation, 100μM）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	Inhibit Aβ1-40 aggregation in the high micromolar range
Research Models	In Vitro
Main Source	Fruits, vegetables, cereals, oilseeds, edible nuts, and beans
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	197.23
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	202.418
Density(Computed by ADMETlab 2.0)	0.974
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)	6
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-2.836
LogD(Computed by ADMETlab 2.0)	1.555

ADMET properties

logP(Computed by ADMETlab 2.0)	2.724
TPSA(Computed by SwissADME)	66.4
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
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)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.67

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)	1
Bioavailability Score(Computed by SwissADME)	0.85