Detailed Information for C00411

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