Chemoinformaics analysis of 1,2-DIOLEOYL-3-PALMITOYLGLYCEROL


Molecular Weight 859.415 nRot 49
Heavy Atom Molecular Weight 756.599 nRig 5
Exact Molecular Weight 858.768 nRing 0
Solubility: LogS -7.981 nHRing 0
Solubility: LogP 17.701 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 61 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 102 No. of Saturated Hetero Cycles 0
No. of Carbon atom 55 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 164.675
nHD 0 BPOL 110.139
QED 0.026
Synth 3.381
Natural Product Likeliness 0.389
NR-PPAR-gamma 0.038
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.041
HIA 0.005
CACO-2 -5.216
MDCK 0.000000968
BBB 0
PPB 1.11934
VDSS 4.356
FU 0.00426992
CYP1A2-inh 0.008
CYP1A2-sub 0.075
CYP2c19-inh 0.052
CYP2c19-sub 0.024
CYP2c9-inh 0.007
CYP2c9-sub 0.989
CYP2d6-inh 0.009
CYP2d6-sub 0.003
CYP3a4-inh 0.127
CYP3a4-sub 0.005
CL 4.617
T12 0.006
hERG 0.191
Ames 0.003
ROA 0.001
SkinSen 0.997
Carcinogencity 0.056
EI 0.842
Respiratory 0.08
NR-Aromatase 0.04
Antiviral Yes
Prediction 0.735429