Chemoinformaics analysis of gamma-linolenic-acid


Molecular Weight 352.434 nRot 1
Heavy Atom Molecular Weight 328.242 nRig 26
Exact Molecular Weight 352.179 nRing 5
Solubility: LogS -3.287 nHRing 4
Solubility: LogP 3.394 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 55.679
nHD 1 BPOL 30.697
QED 0.801
Synth 3.936
Natural Product Likeliness 1.406
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.017
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.856
MDCK 0.0000141
BBB 0.993
PPB 0.855007
VDSS 2.153
FU 0.113951
CYP1A2-inh 0.668
CYP1A2-sub 0.943
CYP2c19-inh 0.475
CYP2c19-sub 0.85
CYP2c9-inh 0.191
CYP2c9-sub 0.256
CYP2d6-inh 0.942
CYP2d6-sub 0.894
CYP3a4-inh 0.863
CYP3a4-sub 0.914
CL 4.723
T12 0.18
hERG 0.911
Ames 0.754
ROA 0.957
SkinSen 0.098
Carcinogencity 0.972
EI 0.013
Respiratory 0.976
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.556539