Chemoinformaics analysis of 11,14-Octadecadienoic acid, methyl ester


Molecular Weight 294.479 nRot 14
Heavy Atom Molecular Weight 260.207 nRig 3
Exact Molecular Weight 294.256 nRing 0
Solubility: LogS -5.925 nHRing 0
Solubility: LogP 6.404 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 0.224
Synth 2.362
Natural Product Likeliness 1.057
NR-PPAR-gamma 0.068
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.021
Pgp-sub 0.002
HIA 0.041
CACO-2 -4.794
MDCK 0.0000318
BBB 0.145
PPB 0.998904
VDSS 3.088
FU 0.00867003
CYP1A2-inh 0.787
CYP1A2-sub 0.224
CYP2c19-inh 0.554
CYP2c19-sub 0.065
CYP2c9-inh 0.478
CYP2c9-sub 0.976
CYP2d6-inh 0.618
CYP2d6-sub 0.498
CYP3a4-inh 0.737
CYP3a4-sub 0.074
CL 3.48
T12 0.788
hERG 0.166
Ames 0.002
ROA 0.008
SkinSen 0.965
Carcinogencity 0.059
EI 0.949
Respiratory 0.688
NR-Aromatase 0.059
Antiviral No
Prediction 0.599226