Chemoinformaics analysis of 9,12,15-Octadecatrienoic acid Methyl Ester


Molecular Weight 292.463 nRot 13
Heavy Atom Molecular Weight 260.207 nRig 4
Exact Molecular Weight 292.24 nRing 0
Solubility: LogS -5.994 nHRing 0
Solubility: LogP 6.413 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 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 32 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 54.6714
nHD 0 BPOL 34.7066
QED 0.245
Synth 2.595
Natural Product Likeliness 1.193
NR-PPAR-gamma 0.476
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.019
HIA 0.008
CACO-2 -4.503
MDCK 0.0000269
BBB 0.317
PPB 0.955291
VDSS 2.169
FU 0.0253442
CYP1A2-inh 0.964
CYP1A2-sub 0.161
CYP2c19-inh 0.646
CYP2c19-sub 0.065
CYP2c9-inh 0.83
CYP2c9-sub 0.944
CYP2d6-inh 0.119
CYP2d6-sub 0.175
CYP3a4-inh 0.751
CYP3a4-sub 0.08
CL 10.022
T12 0.429
hERG 0.013
Ames 0.114
ROA 0.004
SkinSen 0.978
Carcinogencity 0.711
EI 0.955
Respiratory 0.806
NR-Aromatase 0.257
Antiviral No
Prediction 0.617683