Chemoinformaics analysis of 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose
Molecular Weight | 326.298 | nRot | 3 |
Heavy Atom Molecular Weight | 304.122 | nRig | 12 |
Exact Molecular Weight | 326.121 | nRing | 2 |
Solubility: LogS | -0.097 | nHRing | 2 |
Solubility: LogP | -2.97 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 12 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 42.7294 |
nHD | 7 | BPOL | 27.2786 |
QED | 0.269 |
Synth | 4.314 |
Natural Product Likeliness | 2.391 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.913 |
HIA | 0.976 |
CACO-2 | -5.749 |
MDCK | 0.000282384 |
BBB | 0.429 |
PPB | 0.148976 |
VDSS | 0.336 |
FU | 0.683951 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.201 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.003 |
CL | 1.272 |
T12 | 0.545 |
hERG | 0.037 |
Ames | 0.195 |
ROA | 0.259 |
SkinSen | 0.017 |
Carcinogencity | 0.016 |
EI | 0.01 |
Respiratory | 0.028 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.775635 |