Basic information about inhibitors

IPAD-DB ID	C00856
Name	Cinnamic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 8 O 2
Molecular Weight	148.16g/mol
IUPAC Name	(E)-3-phenylprop-2-enoic acid
InChI	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H, (H, 10, 11)/b7-6+
InChIKey	WBYWAXJHAXSJNI-VOTSOKGWSA-N
Canonical SMILES	C1=CC=C(C=C1)C=CC(=O)O
PubChem CID	444539
DrugBank Accession Number	-
CAS Registry Number	140-10-3, 621-82-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	Reduces the ThT fluorescence intensity to 8.17%
Toxicity	-
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)	148.16
Hac(Computed by SwissADME)	11
Volume(Computed by ADMETlab 2.0)	160.062
Density(Computed by ADMETlab 2.0)	0.925
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	2
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)	-2.051
LogD(Computed by ADMETlab 2.0)	2.58

ADMET properties

logP(Computed by ADMETlab 2.0)	1.78
TPSA(Computed by SwissADME)	37.30 Ų
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	1
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)	-7.90 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	No, 2 violations: MW<160, #atoms<20
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