Chemoinformaics analysis of TETRADECAN-4-YL 2,2,2-TRIFLUOROACETATE


Molecular Weight 310.4 nRot 12
Heavy Atom Molecular Weight 281.168 nRig 0
Exact Molecular Weight 310.212 nRing 0
Solubility: LogS -4.401 nHRing 0
Solubility: LogP 4.209 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 49.332
nHD 0 BPOL 35.036
QED 0.529
Synth 2.408
Natural Product Likeliness 0.653
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.257
MDCK 0.0000212
BBB 0.947
PPB 0.891114
VDSS 1.904
FU 0.0787748
CYP1A2-inh 0.931
CYP1A2-sub 0.739
CYP2c19-inh 0.335
CYP2c19-sub 0.883
CYP2c9-inh 0.655
CYP2c9-sub 0.741
CYP2d6-inh 0.017
CYP2d6-sub 0.084
CYP3a4-inh 0.044
CYP3a4-sub 0.232
CL 11.475
T12 0.391
hERG 0.013
Ames 0.005
ROA 0.042
SkinSen 0.257
Carcinogencity 0.069
EI 0.99
Respiratory 0.311
NR-Aromatase 0.002
Antiviral Yes
Prediction 0.721084