Basic information about inhibitors

IPAD-DB ID	C00853
Name	3-Hydroxycinnamic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 8 O 3
Molecular Weight	164.16g/mol
IUPAC Name	(E)-3-(3-hydroxyphenyl)prop-2-enoic acid
InChI	InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6, 10H, (H, 11, 12)/b5-4+
InChIKey	KKSDGJDHHZEWEP-SNAWJCMRSA-N
Canonical SMILES	C1=CC(=CC(=C1)O)C=CC(=O)O
PubChem CID	637541
DrugBank Accession Number	-
CAS Registry Number	14755-02-3, 588-30-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	Reduces the ThT fluorescence intensity to 20.55%
Toxicity	Attenuate Aβ40-Induced Cytotoxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	-
Research Models	Caenorhabditis elegans, molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	164.16
Hac(Computed by SwissADME)	12
Volume(Computed by ADMETlab 2.0)	168.852
Density(Computed by ADMETlab 2.0)	0.972
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)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.053
LogD(Computed by ADMETlab 2.0)	1.897

ADMET properties

logP(Computed by ADMETlab 2.0)	1.49
TPSA(Computed by SwissADME)	57.53 Ų
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	2

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)	-9.90 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)	0.85