Chemoinformaics analysis of Monogalactosyl diglyceride


Molecular Weight 705.294 nRot 45
Heavy Atom Molecular Weight 608.526 nRig 6
Exact Molecular Weight 704.741 nRing 0
Solubility: LogS -4.234 nHRing 0
Solubility: LogP 4.265 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 146 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 50 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 0
No. of Carbon atom 48 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 145.776
nHD 0 BPOL 98.9119
QED 0.489
Synth 1.633
Natural Product Likeliness 0.087
NR-PPAR-gamma 0.012
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.343
MDCK 0.0000173
BBB 0.943
PPB 0.93838
VDSS 2.148
FU 0.0426266
CYP1A2-inh 0.911
CYP1A2-sub 0.75
CYP2c19-inh 0.513
CYP2c19-sub 0.459
CYP2c9-inh 0.426
CYP2c9-sub 0.849
CYP2d6-inh 0.181
CYP2d6-sub 0.268
CYP3a4-inh 0.161
CYP3a4-sub 0.155
CL 6.877
T12 0.275
hERG 0.048
Ames 0.008
ROA 0.039
SkinSen 0.678
Carcinogencity 0.087
EI 0.991
Respiratory 0.519
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.540081