Chemoinformaics analysis of 3-Furoic acid, benzyldimethylsilyl ester
Molecular Weight | 260.365 | nRot | 4 |
Heavy Atom Molecular Weight | 244.237 | nRig | 12 |
Exact Molecular Weight | 260.087 | nRing | 2 |
Solubility: LogS | -5.137 | nHRing | 1 |
Solubility: LogP | 3.751 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 11 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 41.9847 |
nHD | 0 | BPOL | 35.8313 |
QED | 0.791 |
Synth | 2.619 |
Natural Product Likeliness | 0.092 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.028 |
CACO-2 | -4.442 |
MDCK | 0.0000227 |
BBB | 0.028 |
PPB | 1.00631 |
VDSS | 1.817 |
FU | 0.00481712 |
CYP1A2-inh | 0.834 |
CYP1A2-sub | 0.506 |
CYP2c19-inh | 0.436 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.632 |
CYP2c9-sub | 0.289 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.139 |
CL | 9.481 |
T12 | 0.829 |
hERG | 0.02 |
Ames | 0.013 |
ROA | 0.531 |
SkinSen | 0.072 |
Carcinogencity | 0.634 |
EI | 0.985 |
Respiratory | 0.948 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.577789 |