Chemoinformaics analysis of Trans-5,6-Lutein-Epoxide


Molecular Weight 584.885 nRot 10
Heavy Atom Molecular Weight 528.437 nRig 23
Exact Molecular Weight 584.423 nRing 3
Solubility: LogS -6.432 nHRing 1
Solubility: LogP 8.491 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 106.546
nHD 2 BPOL 57.9156
QED 0.153
Synth 5.39
Natural Product Likeliness 2.358
NR-PPAR-gamma 0.013
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 1
Pgp-sub 0.915
HIA 0.591
CACO-2 -5.104
MDCK 0.0000216
BBB 0.027
PPB 0.980388
VDSS 3.199
FU 0.0266561
CYP1A2-inh 0.011
CYP1A2-sub 0.29
CYP2c19-inh 0.155
CYP2c19-sub 0.958
CYP2c9-inh 0.284
CYP2c9-sub 0.183
CYP2d6-inh 0.141
CYP2d6-sub 0.948
CYP3a4-inh 0.36
CYP3a4-sub 0.94
CL 2.032
T12 0.135
hERG 0.581
Ames 0.353
ROA 0.268
SkinSen 0.97
Carcinogencity 0.536
EI 0.017
Respiratory 0.396
NR-Aromatase 0.913
Antiviral Yes
Prediction 0.63379