Basic information about inhibitors

IPAD-DB ID	C01310
Name	(E)-3-(1H-imidazol-5-yl) prop-2-enoic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 6 N 2 O 5
Molecular Weight	316.31 g/mol
IUPAC Name	(E)-3-(1H-imidazol-5-yl)prop-2-enoic acid;(E)-3-(2-methoxyphenyl)prop-2-enoic acid
InChI	InChI=1S/C10H10O3.C6H6N2O2/c1-13-9-5-3-2-4-8(9)6-7-10(11)12;9-6(10)2-1-5-3-7-4-8-5/h2-7H, 1H3, (H, 11, 12);1-4H, (H, 7, 8)(H, 9, 10)/b7-6+;2-1+
InChIKey	IBZCADIFGFMJQS-XWHJEWPLSA-N
Canonical SMILES	COC1=CC=CC=C1C=CC(=O)O.C1=C(NC=N1)C=CC(=O)O
PubChem CID	69347778
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	β-site amyloid precursor protein cleaving enzyme 1 (BACE1)
Effects	-
Research Models	-
Main Source	From Callyspongia samarensis extracts
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	316.31
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	186.148
Density(Computed by ADMETlab 2.0)	0.957
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0.375
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.307
LogD(Computed by ADMETlab 2.0)	2.794

ADMET properties

logP(Computed by ADMETlab 2.0)	2.36
TPSA(Computed by SwissADME)	112.51
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	5

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)	-6.91

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)	0.56