Chemoinformaics analysis of dihomo-linolenic-acid


Molecular Weight 121.183 nRot 2
Heavy Atom Molecular Weight 110.095 nRig 0
Exact Molecular Weight 121.089 nRing 1
Solubility: LogS -8.249 nHRing 0
Solubility: LogP 14.336 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 21.7947
nHD 1 BPOL 10.4653
QED 0.104
Synth 1.66
Natural Product Likeliness 0.319
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.356
MDCK 0.00000272
BBB 0.001
PPB 1.02659
VDSS 5.553
FU 0.00493992
CYP1A2-inh 0.023
CYP1A2-sub 0.122
CYP2c19-inh 0.098
CYP2c19-sub 0.054
CYP2c9-inh 0.015
CYP2c9-sub 0.979
CYP2d6-inh 0.011
CYP2d6-sub 0.011
CYP3a4-inh 0.132
CYP3a4-sub 0.013
CL 4.404
T12 0.003
hERG 0.45
Ames 0.004
ROA 0.006
SkinSen 0.977
Carcinogencity 0.009
EI 0.923
Respiratory 0.067
NR-Aromatase 0.06
Antiviral No
Prediction 0.916637