Chemoinformaics analysis of alpha-Tocopherol quinone


Molecular Weight 446.716 nRot 15
Heavy Atom Molecular Weight 396.316 nRig 7
Exact Molecular Weight 446.376 nRing 1
Solubility: LogS -4.61 nHRing 0
Solubility: LogP 8.567 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 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 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 84.1757
nHD 1 BPOL 51.8964
QED 0.252
Synth 4.01
Natural Product Likeliness 1.245
NR-PPAR-gamma 0.907
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.438
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.745
MDCK 0.0000104
BBB 0.634
PPB 1.01221
VDSS 5.597
FU 0.0182531
CYP1A2-inh 0.144
CYP1A2-sub 0.206
CYP2c19-inh 0.491
CYP2c19-sub 0.893
CYP2c9-inh 0.472
CYP2c9-sub 0.973
CYP2d6-inh 0.77
CYP2d6-sub 0.094
CYP3a4-inh 0.747
CYP3a4-sub 0.205
CL 9.55
T12 0.083
hERG 0.015
Ames 0.032
ROA 0.103
SkinSen 0.965
Carcinogencity 0.036
EI 0.895
Respiratory 0.697
NR-Aromatase 0.753
Antiviral No
Prediction 0.547828