Chemoinformaics analysis of (Z,Z,Z)-8,11,14-EICOSATRIENOIC-ACID


Molecular Weight 306.49 nRot 15
Heavy Atom Molecular Weight 272.218 nRig 4
Exact Molecular Weight 306.256 nRing 0
Solubility: LogS -5.547 nHRing 0
Solubility: LogP 6.95 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 57.675
nHD 1 BPOL 34.977
QED 0.279
Synth 2.531
Natural Product Likeliness 1.079
NR-PPAR-gamma 0.984
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.009
CACO-2 -4.666
MDCK 0.00000662
BBB 0.2
PPB 0.977677
VDSS 0.701
FU 0.0193198
CYP1A2-inh 0.229
CYP1A2-sub 0.151
CYP2c19-inh 0.083
CYP2c19-sub 0.06
CYP2c9-inh 0.506
CYP2c9-sub 0.989
CYP2d6-inh 0.009
CYP2d6-sub 0.091
CYP3a4-inh 0.17
CYP3a4-sub 0.017
CL 4.227
T12 0.582
hERG 0.003
Ames 0.093
ROA 0.005
SkinSen 0.972
Carcinogencity 0.095
EI 0.982
Respiratory 0.758
NR-Aromatase 0.368
Antiviral No
Prediction 0.551533