Chemoinformaics analysis of Benzyl-Alcohol-6-O-L-Arabinofuranosyl-Beta-D-Glucopyranoside
Molecular Weight | 654.309 | nRot | 8 |
Heavy Atom Molecular Weight | 640.197 | nRig | 16 |
Exact Molecular Weight | 654.04 | nRing | 2 |
Solubility: LogS | -4.85 | nHRing | 1 |
Solubility: LogP | 4.529 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 59.1091 |
nHD | 0 | BPOL | 41.2889 |
QED | 0.234 |
Synth | 4.311 |
Natural Product Likeliness | 0.614 |
NR-PPAR-gamma | 0.169 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.002 |
HIA | 0.031 |
CACO-2 | -4.971 |
MDCK | 0.0000263 |
BBB | 0.312 |
PPB | 0.96957 |
VDSS | 0.87 |
FU | 0.0120311 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.007 |
CYP2d6-inh | 0.952 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.242 |
CL | 2.002 |
T12 | 0.003 |
hERG | 0.11 |
Ames | 0.365 |
ROA | 0.673 |
SkinSen | 0.763 |
Carcinogencity | 0.32 |
EI | 0.061 |
Respiratory | 0.82 |
NR-Aromatase | 0.492 |
Antiviral | Yes |
Prediction | 0.582555 |