Basic information about inhibitors

IPAD-DB ID	C00849
Name	3, 4, 5-Trihydroxycinnamic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 8 O 5
Molecular Weight	196.16g/mol
IUPAC Name	(E)-3-(3, 4, 5-trihydroxyphenyl)prop-2-enoic acid
InChI	InChI=1S/C9H8O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h1-4, 10-11, 14H, (H, 12, 13)/b2-1+
InChIKey	ACEAELOMUCBPJP-OWOJBTEDSA-N
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C=CC(=O)O
PubChem CID	5382849
DrugBank Accession Number	-
CAS Registry Number	6093-59-0, 709007-50-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	Reduces the ThT fluorescence intensity to 30.79%
Toxicity	Attenuate Aβ40-Induced Cytotoxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	(1) Increases cell viability from 49.47 to 84.78% at 200 μM.2, small molecules interact with the Aβ40 mainly via hydrogen bonding,
Research Models	Caenorhabditis elegans, molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	196.16
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	186.433
Density(Computed by ADMETlab 2.0)	1.052
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	5
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)	-0.829
LogD(Computed by ADMETlab 2.0)	0.36

ADMET properties

logP(Computed by ADMETlab 2.0)	0.9
TPSA(Computed by SwissADME)	97.99 Ų
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	4
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)	Yes
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)	-5.66 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)	No, 1 violation: MW<200
Bioavailability Score(Computed by SwissADME)	0.56