Basic information about inhibitors

IPAD-DB ID	C00411
Name	Phytol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 0 H 4 0 O
Molecular Weight	296.5 g/mol
IUPAC Name	(E, 7R, 11R)-3, 7, 11, 15-tetramethylhexadec-2-en-1-ol
InChI	InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15, 17-19, 21H, 6-14, 16H2, 1-5H3/b20-15+/t18-, 19-/m1/s1
InChIKey	BOTWFXYSPFMFNR-PYDDKJGSSA-N
Canonical SMILES	CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
PubChem CID	5280435
DrugBank Accession Number	-
CAS Registry Number	150-86-7

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	Reduce the Aβ25-35 induced ROS level, protect Neuro-2a cells from Aβ25-35 mediated macromolecular damage, prevent ChE induced aggregation of Aβ peptides and its toxicity in Neuro-2a cells, against Aβ25-35 induced proteotoxicity in C. elegans
Research Models	In Neuro-2a cells, in C. elegans
Main Source	Greenery
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	296.53
Hac(Computed by SwissADME)	21
Volume(Computed by ADMETlab 2.0)	360.63
Density(Computed by ADMETlab 2.0)	0.822
nRing(Computed by ADMETlab 2.0)	0
MaxRing(Computed by ADMETlab 2.0)	0
nHet(Computed by ADMETlab 2.0)	1
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	1
Flexibility(Computed by ADMETlab 2.0)	13
Stero Centers(Computed by ADMETlab 2.0)	2
LogS(Computed by ADMETlab 2.0)	-6.641
LogD(Computed by ADMETlab 2.0)	5.599

ADMET properties

logP(Computed by ADMETlab 2.0)	7.764
TPSA(Computed by SwissADME)	20.23
Hbond Acceptor(Computed by SwissADME)	1
Hbond Donor(Computed by SwissADME)	1
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)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
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)	-2.29

Druglikeness

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