Chemoinformaics analysis of Glycerol 1,2-dilinolenyl-3- O?-D-galactopyranoside


Molecular Weight 775.077 nRot 33
Heavy Atom Molecular Weight 700.485 nRig 14
Exact Molecular Weight 774.528 nRing 1
Solubility: LogS -1.614 nHRing 1
Solubility: LogP 4.086 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 129 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 55 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 74 No. of Saturated Hetero Cycles 1
No. of Carbon atom 45 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 132.513
nHD 4 BPOL 82.9173
QED 0.029
Synth 4.973
Natural Product Likeliness 1.184
NR-PPAR-gamma 0.72
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.624
CACO-2 -5.289
MDCK 0.0000533
BBB 0.002
PPB 1.01343
VDSS 2.081
FU 0.0139838
CYP1A2-inh 0.004
CYP1A2-sub 0.116
CYP2c19-inh 0.049
CYP2c19-sub 0.045
CYP2c9-inh 0.089
CYP2c9-sub 0.979
CYP2d6-inh 0.571
CYP2d6-sub 0.925
CYP3a4-inh 0.895
CYP3a4-sub 0.096
CL 2.274
T12 0.941
hERG 0.267
Ames 0.71
ROA 0.001
SkinSen 0.962
Carcinogencity 0.588
EI 0.006
Respiratory 0.47
NR-Aromatase 0.737
Antiviral Yes
Prediction 0.657727