Chemoinformaics analysis of 14, 17- Octadecadienoic acid Methyl Ester


Molecular Weight 294.479 nRot 15
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 294.256 nRing 0
Solubility: LogS -6.529 nHRing 0
Solubility: LogP 7.138 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 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 19 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 56.005
nHD 0 BPOL 36.713
QED 0.211
Synth 2.306
Natural Product Likeliness 1.19
NR-PPAR-gamma 0.335
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.005
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.663
MDCK 0.0000205
BBB 0.795
PPB 0.984757
VDSS 1.145
FU 0.0151241
CYP1A2-inh 0.829
CYP1A2-sub 0.185
CYP2c19-inh 0.544
CYP2c19-sub 0.065
CYP2c9-inh 0.452
CYP2c9-sub 0.941
CYP2d6-inh 0.204
CYP2d6-sub 0.295
CYP3a4-inh 0.804
CYP3a4-sub 0.076
CL 5.922
T12 0.31
hERG 0.082
Ames 0.043
ROA 0.02
SkinSen 0.977
Carcinogencity 0.413
EI 0.975
Respiratory 0.908
NR-Aromatase 0.025
Antiviral No
Prediction 0.599226