Chemoinformaics analysis of ALPHA-TOCOTRIENOL


Molecular Weight 424.669 nRot 9
Heavy Atom Molecular Weight 380.317 nRig 14
Exact Molecular Weight 424.334 nRing 2
Solubility: LogS -5.241 nHRing 1
Solubility: LogP 9.713 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 75 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 79.3729
nHD 1 BPOL 45.8771
QED 0.402
Synth 3.606
Natural Product Likeliness 2.041
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.099
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.703
MDCK 0.0000126
BBB 0.166
PPB 0.949698
VDSS 9.944
FU 0.0428276
CYP1A2-inh 0.141
CYP1A2-sub 0.188
CYP2c19-inh 0.2
CYP2c19-sub 0.883
CYP2c9-inh 0.293
CYP2c9-sub 0.947
CYP2d6-inh 0.142
CYP2d6-sub 0.424
CYP3a4-inh 0.322
CYP3a4-sub 0.142
CL 13.248
T12 0.019
hERG 0.024
Ames 0.004
ROA 0.018
SkinSen 0.841
Carcinogencity 0.169
EI 0.091
Respiratory 0.009
NR-Aromatase 0.768
Antiviral No
Prediction 0.508349