Basic information about inhibitors

IPAD-DB ID	C00489
Name	Elenolic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 1 H 1 4 O 6
Molecular Weight	242.22g/mol
IUPAC Name	2-[(2S, 3S, 4S)-3-formyl-5-methoxycarbonyl-2-methyl-3, 4-dihydro-2H-pyran-4-yl]acetic acid
InChI	InChI=1S/C11H14O6/c1-6-8(4-12)7(3-10(13)14)9(5-17-6)11(15)16-2/h4-8H, 3H2, 1-2H3, (H, 13, 14)/t6-, 7-, 8+/m0/s1
InChIKey	MQFAJBBHEYTHKF-BIIVOSGPSA-N
Canonical SMILES	CC1C(C(C(=CO1)C(=O)OC)CC(=O)O)C=O
PubChem CID	169607
DrugBank Accession Number	-
CAS Registry Number	34422-12-3

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Amylin Amyloid
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	242.23
Hac(Computed by SwissADME)	17
Volume(Computed by ADMETlab 2.0)	232.451
Density(Computed by ADMETlab 2.0)	1.041
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)	0
nRig(Computed by ADMETlab 2.0)	9
Flexibility(Computed by ADMETlab 2.0)	0.556
Stero Centers(Computed by ADMETlab 2.0)	3
LogS(Computed by ADMETlab 2.0)	-0.662
LogD(Computed by ADMETlab 2.0)	1.744

ADMET properties

logP(Computed by ADMETlab 2.0)	0.37
TPSA(Computed by SwissADME)	89.90 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	5

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)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.70 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.56