Chemoinformaics analysis of 1,2-DIOLEOYL-3-LINOLEOYL-RAC-GLYCEROL


Molecular Weight 883.437 nRot 49
Heavy Atom Molecular Weight 780.621 nRig 7
Exact Molecular Weight 882.768 nRing 0
Solubility: LogS -7.91 nHRing 0
Solubility: LogP 17.403 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 165 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 102 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 168.015
nHD 0 BPOL 110.139
QED 0.026
Synth 3.651
Natural Product Likeliness 0.477
NR-PPAR-gamma 0.05
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.579
HIA 0.013
CACO-2 -4.974
MDCK 0.00000298
BBB 0
PPB 1.15331
VDSS 4.393
FU 0.00498572
CYP1A2-inh 0.012
CYP1A2-sub 0.066
CYP2c19-inh 0.06
CYP2c19-sub 0.022
CYP2c9-inh 0.014
CYP2c9-sub 0.99
CYP2d6-inh 0.006
CYP2d6-sub 0.006
CYP3a4-inh 0.159
CYP3a4-sub 0.005
CL 4.846
T12 0.005
hERG 0.106
Ames 0.004
ROA 0
SkinSen 0.998
Carcinogencity 0.134
EI 0.789
Respiratory 0.075
NR-Aromatase 0.062
Antiviral Yes
Prediction 0.74376