Basic information about inhibitors

IPAD-DB ID	D01373
Name	Crocetin
Category	Drugs
2D Structure
3D Structure
Molecular Formula	C 2 0 H 2 4 O 4
Molecular Weight	328.4 g/mol
IUPAC Name	(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
InChI	InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+
InChIKey	PANKHBYNKQNAHN-MQQNZMFNSA-N
Canonical SMILES	CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O
PubChem CID	5281232
DrugBank Accession Number	DB05974
CAS Registry Number	27876-94-4

Biological activity data

Ki
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	Inhibit Aβ fibril formation and desta-bilized preformed Aβ fibrils, stabilization of Aβ oligomers and prevent their conversion into Aβ fibrils
Research Models
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	328.4
Hac(Computed by SwissADME)	24
Volume(Computed by ADMETlab 2.0)	365.909
Density(Computed by ADMETlab 2.0)	0.897
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	9
Flexibility(Computed by ADMETlab 2.0)	0.889
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.427
LogD(Computed by ADMETlab 2.0)	5.6

ADMET properties

logP(Computed by ADMETlab 2.0)	5.321
TPSA(Computed by SwissADME)	74.6
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	8

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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.46

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.85