Chemoinformaics analysis of OCTADECA-6,9,12,15-TETRAENOIC ACID


Molecular Weight 276.42 nRot 12
Heavy Atom Molecular Weight 248.196 nRig 2
Exact Molecular Weight 276.209 nRing 0
Solubility: LogS -5.297 nHRing 0
Solubility: LogP 9.349 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 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 1 APOL 50.3342
nHD 1 BPOL 28.9578
QED 0.149
Synth 1.909
Natural Product Likeliness 0.407
NR-PPAR-gamma 0.983
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -5.207
MDCK 0.0000102
BBB 0.003
PPB 0.980378
VDSS 0.984
FU 0.0051593
CYP1A2-inh 0.088
CYP1A2-sub 0.16
CYP2c19-inh 0.153
CYP2c19-sub 0.048
CYP2c9-inh 0.059
CYP2c9-sub 0.995
CYP2d6-inh 0.013
CYP2d6-sub 0.035
CYP3a4-inh 0.091
CYP3a4-sub 0.007
CL 2.877
T12 0.445
hERG 0.153
Ames 0.004
ROA 0.009
SkinSen 0.928
Carcinogencity 0.034
EI 0.905
Respiratory 0.917
NR-Aromatase 0.078
Antiviral Yes
Prediction 0.601935