Chemoinformaics analysis of HEXADECYL 2,2,3,3,3-PENTAFLUOROPROPANOATE


Molecular Weight 388.461 nRot 16
Heavy Atom Molecular Weight 355.197 nRig 1
Exact Molecular Weight 388.24 nRing 0
Solubility: LogS -2.142 nHRing 0
Solubility: LogP 2.346 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 58.1232
nHD 0 BPOL 41.2748
QED 0.542
Synth 1.764
Natural Product Likeliness 0.016
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.032
Pgp-sub 0.006
HIA 0.002
CACO-2 -4.238
MDCK 0.0000339
BBB 0.984
PPB 0.637323
VDSS 0.602
FU 0.50202
CYP1A2-inh 0.962
CYP1A2-sub 0.627
CYP2c19-inh 0.521
CYP2c19-sub 0.73
CYP2c9-inh 0.148
CYP2c9-sub 0.695
CYP2d6-inh 0.018
CYP2d6-sub 0.282
CYP3a4-inh 0.024
CYP3a4-sub 0.216
CL 12.104
T12 0.834
hERG 0.048
Ames 0.01
ROA 0.05
SkinSen 0.611
Carcinogencity 0.157
EI 0.988
Respiratory 0.081
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.707457