Detailed Information for C00556

Basic information about inhibitors

IPAD-DB ID C00556
Name α-tocopherol 
Category Natural compounds
2D Structure
3D Structure
Molecular Formula -
Molecular Weight -
IUPAC Name (R)-2, 5, 7, 8-tetramethyl-2-((4R, 8R)-4, 8, 12-trimethyltridecyl)chroman-6-ol
InChI InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22, 30H, 9-19H2, 1-8H3/t21-, 22-, 29-/m1/s1
InChIKey GVJHHUAWPYXKBD-IEOSBIPESA-N
Canonical SMILES CC(C(C)=C(O[C@@](CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C)CC1)C1=C2C)=C2O
PubChem CID -
DrugBank Accession Number -
CAS Registry Number -

Biological activity data

Ki -
EC50 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein
Effects -
Research Models -
Main Source -
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 430.71
Hac(Computed by SwissADME) 31
Volume(Computed by ADMETlab 2.0) 502.698
Density(Computed by ADMETlab 2.0) 0.856
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) 11
Flexibility(Computed by ADMETlab 2.0) 1.091
Stero Centers(Computed by ADMETlab 2.0) 3
LogS(Computed by ADMETlab 2.0) -6.995
LogD(Computed by ADMETlab 2.0) 6.874

ADMET properties

logP(Computed by ADMETlab 2.0) 8.84
TPSA(Computed by SwissADME) 29.46 Ų
Hbond Acceptor(Computed by SwissADME) 2
Hbond Donor(Computed by SwissADME) 1
Rotatable Bonds(Computed by SwissADME) 12

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) No
CYP2D6 Inhibitor(Computed by SwissADME) No
CYP3A4 Inhibitor(Computed by SwissADME) No
log Kp(Skin Permeation)(Computed by SwissADME) -1.33 cm/s

Druglikeness

Lipinski(Computed by SwissADME) Yes, 1 violation: MLOGP>4.15
Ghose(Computed by SwissADME) No, 3 violations: WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME) No, 1 violation: Rotors>10
Egan(Computed by SwissADME) No, 1 violation: WLOGP>5.88
Muegge(Computed by SwissADME) No, 1 violation: XLOGP3>5
Bioavailability Score(Computed by SwissADME) 0.55