Chemoinformaics analysis of Methyl 11,14,17,Eicosatrienoate


Molecular Weight 320.517 nRot 15
Heavy Atom Molecular Weight 284.229 nRig 4
Exact Molecular Weight 320.272 nRing 0
Solubility: LogS -6.56 nHRing 0
Solubility: LogP 7.245 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 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 21 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 60.6785
nHD 0 BPOL 38.7195
QED 0.195
Synth 2.578
Natural Product Likeliness 1.089
NR-PPAR-gamma 0.452
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.034
HIA 0.009
CACO-2 -4.559
MDCK 0.0000192
BBB 0.228
PPB 0.962225
VDSS 2.624
FU 0.0221175
CYP1A2-inh 0.932
CYP1A2-sub 0.157
CYP2c19-inh 0.548
CYP2c19-sub 0.059
CYP2c9-inh 0.741
CYP2c9-sub 0.953
CYP2d6-inh 0.17
CYP2d6-sub 0.148
CYP3a4-inh 0.721
CYP3a4-sub 0.063
CL 8.575
T12 0.3
hERG 0.021
Ames 0.07
ROA 0.004
SkinSen 0.981
Carcinogencity 0.626
EI 0.957
Respiratory 0.855
NR-Aromatase 0.36
Antiviral No
Prediction 0.590773