Chemoinformaics analysis of salicylic acid 2-beta-D-glucoside
Molecular Weight | 299.255 | nRot | 4 |
Heavy Atom Molecular Weight | 284.135 | nRig | 13 |
Exact Molecular Weight | 299.077 | nRing | 2 |
Solubility: LogS | -1.03 | nHRing | 1 |
Solubility: LogP | -0.319 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 38.1279 |
nHD | 4 | BPOL | 20.2561 |
QED | 0.456 |
Synth | 3.322 |
Natural Product Likeliness | 1.498 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.014 |
HIA | 0.666 |
CACO-2 | -6.347 |
MDCK | 0.0000362 |
BBB | 0.253 |
PPB | 0.296235 |
VDSS | 0.266 |
FU | 0.492328 |
CYP1A2-inh | 0.078 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.121 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.014 |
CL | 1.655 |
T12 | 0.913 |
hERG | 0.2 |
Ames | 0.049 |
ROA | 0.026 |
SkinSen | 0.116 |
Carcinogencity | 0.031 |
EI | 0.227 |
Respiratory | 0.032 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.777137 |