Basic information about inhibitors

IPAD-DB ID	C01234
Name	Phylloquinone
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 1 H 4 6 O 2
Molecular Weight	450.7 g/mol
IUPAC Name	2-methyl-3-[(E, 7R, 11R)-3, 7, 11, 15-tetramethylhexadec-2-enyl]naphthalene-1, 4-dione
InChI	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8, 18-20, 22-24H, 9-17, 21H2, 1-6H3/b25-20+/t23-, 24-/m1/s1
InChIKey	MBWXNTAXLNYFJB-NKFFZRIASA-N
Canonical SMILES	CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
PubChem CID	5284607
DrugBank Accession Number	-
CAS Registry Number	79083-00-4

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-syn
Effects	Inhibit α-syn fibrillization, affect the nucleation step of α-syn fibrillization
Research Models	In Vitro
Main Source	Natural greenery
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	450.7
Hac(Computed by SwissADME)	33
Volume(Computed by ADMETlab 2.0)	526.744
Density(Computed by ADMETlab 2.0)	0.855
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	2
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	13
Flexibility(Computed by ADMETlab 2.0)	1
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-5.314
LogD(Computed by ADMETlab 2.0)	6.109

ADMET properties

logP(Computed by ADMETlab 2.0)	9.42
TPSA(Computed by SwissADME)	34.14
Hbond Acceptor(Computed by SwissADME)	2
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	Low
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	Yes
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)	-1.3

Druglikeness

Lipinski(Computed by SwissADME)	1
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	1
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55