Chemoinformaics analysis of 2-Furancarboxylic acid, tert-butyldimethylsilyl ester


Molecular Weight 248.35 nRot 0
Heavy Atom Molecular Weight 236.254 nRig 20
Exact Molecular Weight 248.066 nRing 4
Solubility: LogS -7.29 nHRing 1
Solubility: LogP 5.758 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 3
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 17
No. of Oxygen atom 0 No. of Arom Bond 20
nHA 1 APOL 39.2915
nHD 0 BPOL 14.4985
QED 0.36
Synth 2.055
Natural Product Likeliness -0.806
NR-PPAR-gamma 0.972
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.055
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.641
MDCK 0.0000115
BBB 0.455
PPB 0.983214
VDSS 1.482
FU 0.00671212
CYP1A2-inh 0.981
CYP1A2-sub 0.283
CYP2c19-inh 0.769
CYP2c19-sub 0.098
CYP2c9-inh 0.506
CYP2c9-sub 0.911
CYP2d6-inh 0.762
CYP2d6-sub 0.946
CYP3a4-inh 0.354
CYP3a4-sub 0.199
CL 5.197
T12 0.056
hERG 0.133
Ames 0.921
ROA 0.084
SkinSen 0.955
Carcinogencity 0.913
EI 0.996
Respiratory 0.488
NR-Aromatase 0.276
Antiviral No
Prediction 0.608564