Chemoinformaics analysis of BETA-CRYPTOXANTHIN-PALMITATE


Molecular Weight 791.302 nRot 25
Heavy Atom Molecular Weight 704.614 nRig 22
Exact Molecular Weight 790.663 nRing 2
Solubility: LogS -8.789 nHRing 0
Solubility: LogP 15.137 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 144 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 58 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 86 No. of Saturated Hetero Cycles 0
No. of Carbon atom 56 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 152.468
nHD 0 BPOL 88.8798
QED 0.052
Synth 4.488
Natural Product Likeliness 1.185
NR-PPAR-gamma 0.655
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.975
Pgp-sub 0.398
HIA 0.063
CACO-2 -5.737
MDCK 0.0000031
BBB 0.001
PPB 1.0803
VDSS 9.438
FU 0.00419239
CYP1A2-inh 0.018
CYP1A2-sub 0.279
CYP2c19-inh 0.046
CYP2c19-sub 0.979
CYP2c9-inh 0.005
CYP2c9-sub 0.862
CYP2d6-inh 0.719
CYP2d6-sub 0.976
CYP3a4-inh 0.215
CYP3a4-sub 0.914
CL 0.876
T12 0.007
hERG 0.859
Ames 0.124
ROA 0.125
SkinSen 0.993
Carcinogencity 0.022
EI 0.02
Respiratory 0.223
NR-Aromatase 0.981
Antiviral Yes
Prediction 0.742221