Chemoinformaics analysis of ETHYL (9E,12E)-OCTADECA-9,12-DIENOATE


Molecular Weight 308.506 nRot 15
Heavy Atom Molecular Weight 272.218 nRig 3
Exact Molecular Weight 308.272 nRing 0
Solubility: LogS -6.596 nHRing 0
Solubility: LogP 7.217 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 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 36 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 2 APOL 59.0085
nHD 0 BPOL 38.7195
QED 0.2
Synth 2.305
Natural Product Likeliness 0.875
NR-PPAR-gamma 0.352
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.013
HIA 0.003
CACO-2 -4.526
MDCK 0.0000186
BBB 0.119
PPB 0.97294
VDSS 2.707
FU 0.0207177
CYP1A2-inh 0.939
CYP1A2-sub 0.166
CYP2c19-inh 0.601
CYP2c19-sub 0.058
CYP2c9-inh 0.637
CYP2c9-sub 0.937
CYP2d6-inh 0.337
CYP2d6-sub 0.098
CYP3a4-inh 0.608
CYP3a4-sub 0.068
CL 7.094
T12 0.265
hERG 0.104
Ames 0.014
ROA 0.009
SkinSen 0.976
Carcinogencity 0.208
EI 0.974
Respiratory 0.599
NR-Aromatase 0.388
Antiviral No
Prediction 0.526842