Chemoinformaics analysis of 2,3 dihroxypropyl linoleate


Molecular Weight 354.531 nRot 17
Heavy Atom Molecular Weight 316.227 nRig 3
Exact Molecular Weight 354.277 nRing 0
Solubility: LogS -4.671 nHRing 0
Solubility: LogP 5.909 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 63.6161
nHD 2 BPOL 40.7259
QED 0.226
Synth 2.973
Natural Product Likeliness 1.322
NR-PPAR-gamma 0.843
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.825
HIA 0.021
CACO-2 -4.624
MDCK 0.0000441
BBB 0.186
PPB 0.96842
VDSS 0.75
FU 0.0238201
CYP1A2-inh 0.653
CYP1A2-sub 0.133
CYP2c19-inh 0.283
CYP2c19-sub 0.056
CYP2c9-inh 0.527
CYP2c9-sub 0.897
CYP2d6-inh 0.018
CYP2d6-sub 0.074
CYP3a4-inh 0.723
CYP3a4-sub 0.069
CL 10.556
T12 0.689
hERG 0.081
Ames 0.207
ROA 0.01
SkinSen 0.963
Carcinogencity 0.375
EI 0.095
Respiratory 0.293
NR-Aromatase 0.754
Antiviral Yes
Prediction 0.79371