Chemoinformaics analysis of (2s,3r,4s,5r,6r)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight | 316.306 | nRot | 5 |
Heavy Atom Molecular Weight | 296.146 | nRig | 12 |
Exact Molecular Weight | 316.116 | nRing | 2 |
Solubility: LogS | -1.048 | nHRing | 1 |
Solubility: LogP | -1.636 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | 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 | 43.1319 |
nHD | 6 | BPOL | 23.5361 |
QED | 0.37 |
Synth | 3.57 |
Natural Product Likeliness | 2.157 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.059 |
HIA | 0.962 |
CACO-2 | -5.832 |
MDCK | 0.000353417 |
BBB | 0.7 |
PPB | 0.207574 |
VDSS | 0.702 |
FU | 0.627961 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.16 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.212 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.211 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.026 |
CL | 2.525 |
T12 | 0.679 |
hERG | 0.031 |
Ames | 0.309 |
ROA | 0.054 |
SkinSen | 0.061 |
Carcinogencity | 0.223 |
EI | 0.014 |
Respiratory | 0.015 |
NR-Aromatase | 0.038 |
Antiviral | Yes |
Prediction | 0.790912 |