Chemoinformaics analysis of D-Glucosamine
Molecular Weight | 179.172 | nRot | 1 |
Heavy Atom Molecular Weight | 166.068 | nRig | 6 |
Exact Molecular Weight | 179.079 | nRing | 1 |
Solubility: LogS | -0.005 | nHRing | 1 |
Solubility: LogP | -2.539 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 23.7983 |
nHD | 5 | BPOL | 14.2077 |
QED | 0.288 |
Synth | 3.844 |
Natural Product Likeliness | 2.138 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.201 |
HIA | 0.885 |
CACO-2 | -5.274 |
MDCK | 0.00200765 |
BBB | 0.373 |
PPB | 0.106547 |
VDSS | 0.482 |
FU | 0.890115 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.431 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.188 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.033 |
CL | 1.73 |
T12 | 0.706 |
hERG | 0.042 |
Ames | 0.342 |
ROA | 0.258 |
SkinSen | 0.083 |
Carcinogencity | 0.016 |
EI | 0.012 |
Respiratory | 0.108 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.901974 |