Chemoinformaics analysis of Octadecatetraenoic acid


Molecular Weight 276.42 nRot 12
Heavy Atom Molecular Weight 248.196 nRig 5
Exact Molecular Weight 276.209 nRing 0
Solubility: LogS -3.054 nHRing 0
Solubility: LogP 4.574 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 0.293
Synth 2.668
Natural Product Likeliness 1.374
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.019
CACO-2 -4.974
MDCK 0.0000453
BBB 0.013
PPB 0.955555
VDSS 0.5
FU 0.0415292
CYP1A2-inh 0.459
CYP1A2-sub 0.164
CYP2c19-inh 0.26
CYP2c19-sub 0.076
CYP2c9-inh 0.588
CYP2c9-sub 0.997
CYP2d6-inh 0.849
CYP2d6-sub 0.933
CYP3a4-inh 0.241
CYP3a4-sub 0.058
CL 0.957
T12 0.161
hERG 0.087
Ames 0.034
ROA 0.013
SkinSen 0.959
Carcinogencity 0.156
EI 0.99
Respiratory 0.949
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.610185