Chemoinformaics analysis of ?-cryptoxanthin epoxide


Molecular Weight 568.886 nRot 10
Heavy Atom Molecular Weight 512.438 nRig 23
Exact Molecular Weight 568.428 nRing 3
Solubility: LogS -4.699 nHRing 1
Solubility: LogP 6.215 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 98 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 2 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 2 No. of Arom Bond 0
nHA 2 APOL 105.744
nHD 1 BPOL 57.9156
QED 0.21
Synth 4.953
Natural Product Likeliness 2.133
NR-PPAR-gamma 0.981
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0
HIA 0.012
CACO-2 -5.32
MDCK 0.0000139
BBB 0.03
PPB 1.02839
VDSS 1.166
FU 0.0540853
CYP1A2-inh 0.421
CYP1A2-sub 0.944
CYP2c19-inh 0.867
CYP2c19-sub 0.948
CYP2c9-inh 0.925
CYP2c9-sub 0.999
CYP2d6-inh 0.957
CYP2d6-sub 0.978
CYP3a4-inh 0.971
CYP3a4-sub 0.811
CL 1.968
T12 0.027
hERG 0.105
Ames 0.091
ROA 0.079
SkinSen 0.361
Carcinogencity 0.694
EI 0.518
Respiratory 0.879
NR-Aromatase 0.697
Antiviral Yes
Prediction 0.620637