Basic information about inhibitors

IPAD-DB ID	C00806
Name	Trans-cinnamaldehyde (TCA)
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 8 O
Molecular Weight	132.16 g/mol
IUPAC Name	(E)-3-phenylprop-2-enal
InChI	InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
InChIKey	KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Canonical SMILES	C1=CC=C(C=C1)C=CC=O
PubChem CID	637511
DrugBank Accession Number	DB14184
CAS Registry Number	14371-10-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	(1) TCA treatment led to improvements in cognitive impairment and reduced Aβ deposition in the brains of 5XFAD mice. 2, TCA led to an improvement in AD pathology by reducing BACE1 levels through the activation of the SIRT1-PGC1α-PPARγ pathway, (2)TCA improved cognitive impairment without a change in locomotor activity in 5XFAD mice, (3)TCA Activates the SIRT1-PGC1α-PPARγ Pathway That Regulates the Expression of BACE1,
Research Models	5XFAD mice
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	132.16
Hac(Computed by SwissADME)	10
Volume(Computed by ADMETlab 2.0)	151.272
Density(Computed by ADMETlab 2.0)	0.873
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.039
LogD(Computed by ADMETlab 2.0)	2.07

ADMET properties

logP(Computed by ADMETlab 2.0)	2.174
TPSA(Computed by SwissADME)	17.07
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)	2

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)	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)	-5.76

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55