Chemoinformaics analysis of 4-fluoro-2-trifluoromethylbenzoic acid, neopentyl ester


Molecular Weight 278.245 nRot 2
Heavy Atom Molecular Weight 264.133 nRig 7
Exact Molecular Weight 278.093 nRing 1
Solubility: LogS -5.062 nHRing 0
Solubility: LogP 4.317 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 34.8771
nHD 0 BPOL 21.1009
QED 0.602
Synth 2.216
Natural Product Likeliness -1.123
NR-PPAR-gamma 0.109
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.789
Pgp-sub 0
HIA 0.007
CACO-2 -4.493
MDCK 0.0000217
BBB 0.191
PPB 0.976855
VDSS 3.158
FU 0.0254677
CYP1A2-inh 0.526
CYP1A2-sub 0.709
CYP2c19-inh 0.855
CYP2c19-sub 0.168
CYP2c9-inh 0.609
CYP2c9-sub 0.772
CYP2d6-inh 0.183
CYP2d6-sub 0.5
CYP3a4-inh 0.069
CYP3a4-sub 0.145
CL 9.81
T12 0.059
hERG 0.028
Ames 0.017
ROA 0.044
SkinSen 0.05
Carcinogencity 0.132
EI 0.951
Respiratory 0.877
NR-Aromatase 0.059
Antiviral Yes
Prediction 0.803528