Chemoinformaics analysis of MELIBIOSE
Molecular Weight | 342.297 | nRot | 4 |
Heavy Atom Molecular Weight | 320.121 | nRig | 12 |
Exact Molecular Weight | 342.116 | nRing | 2 |
Solubility: LogS | 0.083 | nHRing | 2 |
Solubility: LogP | -3.423 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | 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 | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 43.5314 |
nHD | 8 | BPOL | 27.2786 |
QED | 0.243 |
Synth | 4.284 |
Natural Product Likeliness | 2.199 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.888 |
HIA | 0.989 |
CACO-2 | -5.914 |
MDCK | 0.000397134 |
BBB | 0.438 |
PPB | 0.139632 |
VDSS | 0.293 |
FU | 0.666755 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 1.166 |
T12 | 0.609 |
hERG | 0.056 |
Ames | 0.133 |
ROA | 0.165 |
SkinSen | 0.015 |
Carcinogencity | 0.01 |
EI | 0.01 |
Respiratory | 0.014 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.777474 |