Chemoinformaics analysis of 2,3-di-O-methyl-d-mannose
Molecular Weight | 210.222 | nRot | 9 |
Heavy Atom Molecular Weight | 192.082 | nRig | 1 |
Exact Molecular Weight | 210.107 | nRing | 0 |
Solubility: LogS | -0.134 | nHRing | 0 |
Solubility: LogP | -1.667 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 28.8407 |
nHD | 3 | BPOL | 20.3913 |
QED | 0.378 |
Synth | 5.698 |
Natural Product Likeliness | 1.389 |
NR-PPAR-gamma | 0.957 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.036 |
HIA | 0.835 |
CACO-2 | -5.372 |
MDCK | 0.000288001 |
BBB | 0.25 |
PPB | 0.208369 |
VDSS | 0.39 |
FU | 0.868059 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.029 |
CL | 1.724 |
T12 | 0.8 |
hERG | 0.157 |
Ames | 0.511 |
ROA | 0.159 |
SkinSen | 0.894 |
Carcinogencity | 0.037 |
EI | 0.959 |
Respiratory | 0.405 |
NR-Aromatase | 0.925 |
Antiviral | No |
Prediction | 0.853437 |