Chemoinformaics analysis of heptadecyl ester heptafluorobutanoic acid


Molecular Weight 452.495 nRot 18
Heavy Atom Molecular Weight 417.215 nRig 1
Exact Molecular Weight 452.253 nRing 0
Solubility: LogS -6.938 nHRing 0
Solubility: LogP 8.976 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 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 63.9108
nHD 0 BPOL 45.5072
QED 0.119
Synth 2.407
Natural Product Likeliness -0.194
NR-PPAR-gamma 0.037
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.202
Pgp-sub 0
HIA 0.001
CACO-2 -5.044
MDCK 0.00000655
BBB 0.009
PPB 1.00132
VDSS 3.974
FU 0.00542429
CYP1A2-inh 0.065
CYP1A2-sub 0.201
CYP2c19-inh 0.497
CYP2c19-sub 0.105
CYP2c9-inh 0.183
CYP2c9-sub 0.927
CYP2d6-inh 0.118
CYP2d6-sub 0.041
CYP3a4-inh 0.294
CYP3a4-sub 0.109
CL 5.237
T12 0.017
hERG 0.274
Ames 0.006
ROA 0.062
SkinSen 0.829
Carcinogencity 0.075
EI 0.911
Respiratory 0.79
NR-Aromatase 0.058
Antiviral Yes
Prediction 0.77678