Chemoinformaics analysis of Glyceryl 1,3-distearate


Molecular Weight 625.032 nRot 36
Heavy Atom Molecular Weight 548.424 nRig 11
Exact Molecular Weight 624.569 nRing 0
Solubility: LogS -4.612 nHRing 0
Solubility: LogP 4.311 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 120 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 0
No. of Carbon atom 39 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 119.816
nHD 1 BPOL 81.4517
QED 0.572
Synth 3.767
Natural Product Likeliness 1.321
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.998
Pgp-sub 0.134
HIA 0.006
CACO-2 -4.828
MDCK 0.0000154
BBB 0.052
PPB 0.905221
VDSS 2.514
FU 0.0998327
CYP1A2-inh 0.956
CYP1A2-sub 0.88
CYP2c19-inh 0.762
CYP2c19-sub 0.583
CYP2c9-inh 0.486
CYP2c9-sub 0.475
CYP2d6-inh 0.959
CYP2d6-sub 0.789
CYP3a4-inh 0.244
CYP3a4-sub 0.453
CL 5.274
T12 0.751
hERG 0.354
Ames 0.014
ROA 0.071
SkinSen 0.964
Carcinogencity 0.505
EI 0.052
Respiratory 0.876
NR-Aromatase 0.039
Antiviral No
Prediction 0.618265