Chemoinformaics analysis of 9,12-octadecadienoic acid (Z,Z)-, 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 -3.643 nHRing 0
Solubility: LogP 5.022 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 2.313
Natural Product Likeliness 1.03
NR-PPAR-gamma 0.311
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.059
CACO-2 -4.858
MDCK 0.0000479
BBB 0.908
PPB 0.978753
VDSS 2.86
FU 0.016753
CYP1A2-inh 0.648
CYP1A2-sub 0.621
CYP2c19-inh 0.518
CYP2c19-sub 0.182
CYP2c9-inh 0.423
CYP2c9-sub 0.951
CYP2d6-inh 0.603
CYP2d6-sub 0.87
CYP3a4-inh 0.803
CYP3a4-sub 0.121
CL 5.396
T12 0.913
hERG 0.167
Ames 0.225
ROA 0.036
SkinSen 0.961
Carcinogencity 0.352
EI 0.474
Respiratory 0.775
NR-Aromatase 0.081
Antiviral No
Prediction 0.599226