Chemoinformaics analysis of Decanoic acid, 10-fluoro-, trimethylsilyl ester


Molecular Weight 262.441 nRot 10
Heavy Atom Molecular Weight 235.225 nRig 1
Exact Molecular Weight 262.176 nRing 0
Solubility: LogS -6.259 nHRing 0
Solubility: LogP 5.01 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 47.4044
nHD 0 BPOL 46.2436
QED 0.429
Synth 2.465
Natural Product Likeliness -0.061
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.982
Pgp-sub 0.003
HIA 0.01
CACO-2 -4.744
MDCK 0.0000417
BBB 0.102
PPB 0.985868
VDSS 2.7
FU 0.0100188
CYP1A2-inh 0.953
CYP1A2-sub 0.847
CYP2c19-inh 0.289
CYP2c19-sub 0.634
CYP2c9-inh 0.535
CYP2c9-sub 0.925
CYP2d6-inh 0.011
CYP2d6-sub 0.146
CYP3a4-inh 0.171
CYP3a4-sub 0.092
CL 3.869
T12 0.49
hERG 0.003
Ames 0.05
ROA 0.247
SkinSen 0.829
Carcinogencity 0.587
EI 0.948
Respiratory 0.978
NR-Aromatase 0.042
Antiviral Yes
Prediction 0.703081