Chemoinformaics analysis of TRIDECYL 2,2,2-TRIFLUOROACETATE


Molecular Weight 296.373 nRot 12
Heavy Atom Molecular Weight 269.157 nRig 0
Exact Molecular Weight 296.196 nRing 0
Solubility: LogS -6.409 nHRing 0
Solubility: LogP 6.462 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 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 15 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 46.3284
nHD 0 BPOL 33.0296
QED 0.464
Synth 2.773
Natural Product Likeliness 0.976
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.026
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.385
MDCK 0.0000104
BBB 0.494
PPB 0.976587
VDSS 2.878
FU 0.0211686
CYP1A2-inh 0.895
CYP1A2-sub 0.337
CYP2c19-inh 0.507
CYP2c19-sub 0.714
CYP2c9-inh 0.532
CYP2c9-sub 0.841
CYP2d6-inh 0.156
CYP2d6-sub 0.062
CYP3a4-inh 0.127
CYP3a4-sub 0.134
CL 7.175
T12 0.107
hERG 0.041
Ames 0.005
ROA 0.029
SkinSen 0.878
Carcinogencity 0.046
EI 0.971
Respiratory 0.365
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.690136