Chemoinformaics analysis of CIS-GAMMA-LINOLENIC-ACID


Molecular Weight 294.479 nRot 14
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 294.256 nRing 0
Solubility: LogS -6.465 nHRing 0
Solubility: LogP 6.992 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 2.313
Natural Product Likeliness 1.03
NR-PPAR-gamma 0.39
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.028
HIA 0.007
CACO-2 -4.551
MDCK 0.0000191
BBB 0.245
PPB 0.96836
VDSS 2.926
FU 0.0207918
CYP1A2-inh 0.941
CYP1A2-sub 0.179
CYP2c19-inh 0.569
CYP2c19-sub 0.064
CYP2c9-inh 0.6
CYP2c9-sub 0.947
CYP2d6-inh 0.167
CYP2d6-sub 0.139
CYP3a4-inh 0.692
CYP3a4-sub 0.065
CL 7.742
T12 0.343
hERG 0.1
Ames 0.016
ROA 0.009
SkinSen 0.975
Carcinogencity 0.467
EI 0.961
Respiratory 0.8
NR-Aromatase 0.147
Antiviral No
Prediction 0.599226