Chemoinformaics analysis of cis- linoleic acid methyl ester


Molecular Weight 294.479 nRot 14
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 294.256 nRing 0
Solubility: LogS -5.887 nHRing 0
Solubility: LogP 6.234 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 56.005
nHD 0 BPOL 36.713
QED 0.224
Synth 2.319
Natural Product Likeliness 0.944
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.044
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.586
MDCK 0.0000233
BBB 0.352
PPB 0.973019
VDSS 1.066
FU 0.017197
CYP1A2-inh 0.901
CYP1A2-sub 0.351
CYP2c19-inh 0.707
CYP2c19-sub 0.502
CYP2c9-inh 0.439
CYP2c9-sub 0.941
CYP2d6-inh 0.789
CYP2d6-sub 0.267
CYP3a4-inh 0.931
CYP3a4-sub 0.145
CL 5.968
T12 0.416
hERG 0.418
Ames 0.011
ROA 0.034
SkinSen 0.961
Carcinogencity 0.112
EI 0.878
Respiratory 0.944
NR-Aromatase 0.05
Antiviral No
Prediction 0.599226