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 -4.553 nHRing 0
Solubility: LogP 6.138 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 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.041
HIA 0.007
CACO-2 -4.785
MDCK 0.0000231
BBB 0.652
PPB 0.982795
VDSS 0.561
FU 0.0163702
CYP1A2-inh 0.136
CYP1A2-sub 0.58
CYP2c19-inh 0.048
CYP2c19-sub 0.498
CYP2c9-inh 0.159
CYP2c9-sub 0.835
CYP2d6-inh 0.019
CYP2d6-sub 0.348
CYP3a4-inh 0.01
CYP3a4-sub 0.115
CL 0.752
T12 0.394
hERG 0.227
Ames 0.688
ROA 0.804
SkinSen 0.99
Carcinogencity 0.208
EI 0.967
Respiratory 0.807
NR-Aromatase 0.442
Antiviral Yes
Prediction 0.610185