Chemoinformaics analysis of METHYL HEPTAFLUOROBUTYRATE


Molecular Weight 228.063 nRot 2
Heavy Atom Molecular Weight 225.039 nRig 1
Exact Molecular Weight 228.002 nRing 0
Solubility: LogS -3.915 nHRing 0
Solubility: LogP 2.404 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 3 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 15.8534
nHD 0 BPOL 13.4046
QED 0.533
Synth 2.558
Natural Product Likeliness -0.526
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.253
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.479
MDCK 0.0000194
BBB 0.429
PPB 0.852605
VDSS 2.806
FU 0.079376
CYP1A2-inh 0.912
CYP1A2-sub 0.918
CYP2c19-inh 0.895
CYP2c19-sub 0.883
CYP2c9-inh 0.292
CYP2c9-sub 0.466
CYP2d6-inh 0.005
CYP2d6-sub 0.38
CYP3a4-inh 0.011
CYP3a4-sub 0.414
CL 3.699
T12 0.797
hERG 0.017
Ames 0.014
ROA 0.333
SkinSen 0.515
Carcinogencity 0.503
EI 0.917
Respiratory 0.947
NR-Aromatase 0.031
Antiviral No
Prediction 0.822741