Basic information about inhibitors

IPAD-DB ID	C01233
Name	Cuminaldehyde
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 2 O
Molecular Weight	148.20 g/mol
IUPAC Name	4-propan-2-ylbenzaldehyde
InChI	InChI=1S/C10H12O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-8H, 1-2H3
InChIKey	WTWBUQJHJGUZCY-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1=CC=C(C=C1)C=O
PubChem CID	326
DrugBank Accession Number	-
CAS Registry Number	122-03-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-Syn
Effects	Cuminaldehyde inhibits the seeding effect of α-SN preformed fibrils, pre-incubated α-SN which was treated by cuminaldehyde did not showed any toxic effects on PC12 cells
Research Models	In PC12 cells, in vitro
Main Source	Cuminum cyminum
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	148.2
Hac(Computed by SwissADME)	11
Volume(Computed by ADMETlab 2.0)	171.204
Density(Computed by ADMETlab 2.0)	0.865
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)	7
Flexibility(Computed by ADMETlab 2.0)	0.286
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.949
LogD(Computed by ADMETlab 2.0)	2.805

ADMET properties

logP(Computed by ADMETlab 2.0)	2.887
TPSA(Computed by SwissADME)	17.07
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

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)	-5.52

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	1
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.55