Chemoinformaics analysis of Acetonitrile, ((2S,3R,4S,6R)-6-(beta-D-glucopyranosyloxy)-2-hydroxy-3,4-dimethoxycyclohexylidene)-, (2Z)-
Molecular Weight | 375.374 | nRot | 5 |
Heavy Atom Molecular Weight | 350.174 | nRig | 14 |
Exact Molecular Weight | 375.153 | nRing | 2 |
Solubility: LogS | -0.639 | nHRing | 1 |
Solubility: LogP | -0.949 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 51.7078 |
nHD | 5 | BPOL | 32.5942 |
QED | 0.323 |
Synth | 4.868 |
Natural Product Likeliness | 2.444 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.153 |
Pgp-sub | 0.974 |
HIA | 0.953 |
CACO-2 | -5.764 |
MDCK | 0.0000878 |
BBB | 0.242 |
PPB | 0.202758 |
VDSS | 0.426 |
FU | 0.634242 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.446 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.069 |
CL | 1.758 |
T12 | 0.796 |
hERG | 0.018 |
Ames | 0.764 |
ROA | 0.511 |
SkinSen | 0.874 |
Carcinogencity | 0.176 |
EI | 0.125 |
Respiratory | 0.927 |
NR-Aromatase | 0.8 |
Antiviral | Yes |
Prediction | 0.775535 |