Chemoinformaics analysis of GAMMA-TOCOTRIENOL


Molecular Weight 410.642 nRot 9
Heavy Atom Molecular Weight 368.306 nRig 14
Exact Molecular Weight 410.318 nRing 2
Solubility: LogS -6.056 nHRing 1
Solubility: LogP 9.419 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 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 76.3693
nHD 1 BPOL 43.8707
QED 0.415
Synth 3.618
Natural Product Likeliness 2.13
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.206
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.747
MDCK 0.0000139
BBB 0.151
PPB 0.960054
VDSS 9.646
FU 0.0454807
CYP1A2-inh 0.329
CYP1A2-sub 0.181
CYP2c19-inh 0.383
CYP2c19-sub 0.765
CYP2c9-inh 0.388
CYP2c9-sub 0.937
CYP2d6-inh 0.645
CYP2d6-sub 0.462
CYP3a4-inh 0.547
CYP3a4-sub 0.155
CL 14.602
T12 0.024
hERG 0.091
Ames 0.006
ROA 0.01
SkinSen 0.879
Carcinogencity 0.227
EI 0.105
Respiratory 0.011
NR-Aromatase 0.712
Antiviral No
Prediction 0.610146