Chemoinformaics analysis of 2-Furoic acid, bromomethyldimethylsilyl ester


Molecular Weight 263.163 nRot 3
Heavy Atom Molecular Weight 252.075 nRig 6
Exact Molecular Weight 261.966 nRing 1
Solubility: LogS -3.593 nHRing 1
Solubility: LogP 2.858 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 31.6807
nHD 0 BPOL 32.1953
QED 0.621
Synth 3.022
Natural Product Likeliness -0.62
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.262
CACO-2 -4.523
MDCK 0.000029
BBB 0.057
PPB 0.991357
VDSS 2.207
FU 0.00776785
CYP1A2-inh 0.663
CYP1A2-sub 0.793
CYP2c19-inh 0.055
CYP2c19-sub 0.231
CYP2c9-inh 0.142
CYP2c9-sub 0.728
CYP2d6-inh 0.006
CYP2d6-sub 0.372
CYP3a4-inh 0.011
CYP3a4-sub 0.132
CL 3.63
T12 0.869
hERG 0.022
Ames 0.743
ROA 0.475
SkinSen 0.636
Carcinogencity 0.815
EI 0.992
Respiratory 0.979
NR-Aromatase 0.004
Antiviral No
Prediction 0.929623