Chemoinformaics analysis of Desmethyltocopherol


Molecular Weight 388.636 nRot 12
Heavy Atom Molecular Weight 344.284 nRig 11
Exact Molecular Weight 388.334 nRing 2
Solubility: LogS -6.666 nHRing 1
Solubility: LogP 8.676 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 28 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 26 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 74.3629
nHD 1 BPOL 45.8771
QED 0.394
Synth 3.606
Natural Product Likeliness 1.409
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.182
Pgp-sub 0
HIA 0.002
CACO-2 -4.812
MDCK 0.00000922
BBB 0.682
PPB 0.993337
VDSS 3.211
FU 0.0165031
CYP1A2-inh 0.134
CYP1A2-sub 0.191
CYP2c19-inh 0.425
CYP2c19-sub 0.631
CYP2c9-inh 0.203
CYP2c9-sub 0.966
CYP2d6-inh 0.374
CYP2d6-sub 0.395
CYP3a4-inh 0.544
CYP3a4-sub 0.145
CL 8.489
T12 0.08
hERG 0.062
Ames 0.013
ROA 0.017
SkinSen 0.953
Carcinogencity 0.044
EI 0.317
Respiratory 0.432
NR-Aromatase 0.398
Antiviral No
Prediction 0.586355