Chemoinformaics analysis of glyceryl-1,2-dioctadec9,12-dienoate-3-octadec-9 enoate


Molecular Weight 881.421 nRot 48
Heavy Atom Molecular Weight 780.621 nRig 8
Exact Molecular Weight 880.752 nRing 0
Solubility: LogS -7.816 nHRing 0
Solubility: LogP 16.868 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 163 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 63 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 100 No. of Saturated Hetero Cycles 0
No. of Carbon atom 57 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 166.681
nHD 0 BPOL 108.133
QED 0.026
Synth 3.731
Natural Product Likeliness 0.477
NR-PPAR-gamma 0.062
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.844
HIA 0.029
CACO-2 -4.8
MDCK 0.00000599
BBB 0
PPB 1.15735
VDSS 4.153
FU 0.00596203
CYP1A2-inh 0.017
CYP1A2-sub 0.061
CYP2c19-inh 0.067
CYP2c19-sub 0.022
CYP2c9-inh 0.022
CYP2c9-sub 0.989
CYP2d6-inh 0.006
CYP2d6-sub 0.008
CYP3a4-inh 0.195
CYP3a4-sub 0.005
CL 5.049
T12 0.006
hERG 0.081
Ames 0.009
ROA 0
SkinSen 0.999
Carcinogencity 0.208
EI 0.763
Respiratory 0.083
NR-Aromatase 0.086
Antiviral Yes
Prediction 0.74376