Chemoinformaics analysis of EICOSANOIC ACID, 2,3-BIS[(TRIMETHYLSILYL)OXY]PROPYL ESTER


Molecular Weight 530.983 nRot 25
Heavy Atom Molecular Weight 468.487 nRig 1
Exact Molecular Weight 530.419 nRing 0
Solubility: LogS -7.529 nHRing 0
Solubility: LogP 10.205 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 104.039
nHD 0 BPOL 99.1548
QED 0.067
Synth 3.172
Natural Product Likeliness 0.259
NR-PPAR-gamma 0.018
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.308
Pgp-sub 0.001
HIA 0.003
CACO-2 -5.034
MDCK 0.0000105
BBB 0
PPB 1.01707
VDSS 3.543
FU 0.00396485
CYP1A2-inh 0.098
CYP1A2-sub 0.453
CYP2c19-inh 0.272
CYP2c19-sub 0.785
CYP2c9-inh 0.107
CYP2c9-sub 0.932
CYP2d6-inh 0.077
CYP2d6-sub 0.057
CYP3a4-inh 0.359
CYP3a4-sub 0.078
CL 3.426
T12 0.056
hERG 0.395
Ames 0.055
ROA 0
SkinSen 0.979
Carcinogencity 0.058
EI 0.953
Respiratory 0.926
NR-Aromatase 0.887
Antiviral Yes
Prediction 0.568663