IPAD-DB ID | D01344 |
Name | alpha-Tocopherol |
Category | Drugs |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 9 H 5 0 O 2 |
Molecular Weight | 430.7 |
IUPAC Name | (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-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 | CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C |
PubChem CID | 14985 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Ki | - |
EC50 | - |
IC50 | - |
Inhibition | - |
Toxicity | - |
ROS(reactive oxygen species) | - |
Metal Chelating | - |
BBB(blood-brain barrier) | - |
Target Protein | Aβ |
Effects | - |
Research Models | - |
Ref. Link |
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) | 2 |
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) | -6.5 |
LogD(Computed by ADMETlab 2.0) | 6.351 |
logP(Computed by ADMETlab 2.0) | 9.624 |
TPSA(Computed by SwissADME) | 29.46 |
Hbond Acceptor(Computed by SwissADME) | 2 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 12 |
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 |
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 |