Chemoinformaics analysis of 1-Deoxynojirimycin
Molecular Weight | 163.173 | nRot | 1 |
Heavy Atom Molecular Weight | 150.069 | nRig | 6 |
Exact Molecular Weight | 163.084 | nRing | 1 |
Solubility: LogS | -0.086 | nHRing | 1 |
Solubility: LogP | -2.127 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 22.9963 |
nHD | 5 | BPOL | 13.6117 |
QED | 0.285 |
Synth | 4.014 |
Natural Product Likeliness | 2.442 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.819 |
HIA | 0.605 |
CACO-2 | -5.249 |
MDCK | 0.000078 |
BBB | 0.21 |
PPB | 0.123761 |
VDSS | 0.508 |
FU | 0.899369 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.049 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.675 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.024 |
CL | 2.323 |
T12 | 0.721 |
hERG | 0.046 |
Ames | 0.028 |
ROA | 0.016 |
SkinSen | 0.381 |
Carcinogencity | 0.011 |
EI | 0.14 |
Respiratory | 0.62 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.94679 |