Chemoinformaics analysis of 1,2-DILINOLEOYL-3-PALMITIN


Molecular Weight 855.383 nRot 47
Heavy Atom Molecular Weight 756.599 nRig 7
Exact Molecular Weight 854.736 nRing 0
Solubility: LogS -7.783 nHRing 0
Solubility: LogP 16.629 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 159 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 98 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 162.008
nHD 0 BPOL 106.126
QED 0.026
Synth 3.608
Natural Product Likeliness 0.493
NR-PPAR-gamma 0.064
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.614
HIA 0.014
CACO-2 -4.873
MDCK 0.00000438
BBB 0
PPB 1.13384
VDSS 3.897
FU 0.00602384
CYP1A2-inh 0.015
CYP1A2-sub 0.066
CYP2c19-inh 0.068
CYP2c19-sub 0.022
CYP2c9-inh 0.019
CYP2c9-sub 0.987
CYP2d6-inh 0.011
CYP2d6-sub 0.006
CYP3a4-inh 0.182
CYP3a4-sub 0.006
CL 4.929
T12 0.008
hERG 0.117
Ames 0.01
ROA 0
SkinSen 0.998
Carcinogencity 0.166
EI 0.794
Respiratory 0.119
NR-Aromatase 0.076
Antiviral Yes
Prediction 0.746164