Chemoinformaics analysis of 6,9,12,15-DOCOSATETRAENOIC ACID, METHYL ESTER


Molecular Weight 346.555 nRot 16
Heavy Atom Molecular Weight 308.251 nRig 5
Exact Molecular Weight 346.287 nRing 0
Solubility: LogS -6.694 nHRing 0
Solubility: LogP 7.519 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 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 65.3521
nHD 0 BPOL 40.7259
QED 0.169
Synth 2.749
Natural Product Likeliness 0.865
NR-PPAR-gamma 0.599
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.021
HIA 0.009
CACO-2 -4.535
MDCK 0.000025
BBB 0.231
PPB 0.949854
VDSS 2.267
FU 0.023838
CYP1A2-inh 0.95
CYP1A2-sub 0.138
CYP2c19-inh 0.557
CYP2c19-sub 0.056
CYP2c9-inh 0.868
CYP2c9-sub 0.947
CYP2d6-inh 0.168
CYP2d6-sub 0.141
CYP3a4-inh 0.74
CYP3a4-sub 0.054
CL 9.165
T12 0.282
hERG 0.011
Ames 0.244
ROA 0.002
SkinSen 0.987
Carcinogencity 0.496
EI 0.943
Respiratory 0.833
NR-Aromatase 0.647
Antiviral No
Prediction 0.532511