Chemoinformaics analysis of Beta-D-glucopyranose
Molecular Weight | 180.156 | nRot | 1 |
Heavy Atom Molecular Weight | 168.06 | nRig | 6 |
Exact Molecular Weight | 180.063 | nRing | 1 |
Solubility: LogS | -0.017 | nHRing | 1 |
Solubility: LogP | -2.499 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | 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 | 12 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 22.8335 |
nHD | 5 | BPOL | 13.7745 |
QED | 0.29 |
Synth | 3.595 |
Natural Product Likeliness | 2.627 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.098 |
HIA | 0.899 |
CACO-2 | -5.318 |
MDCK | 0.00119053 |
BBB | 0.48 |
PPB | 0.124971 |
VDSS | 0.395 |
FU | 0.800576 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.15 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.16 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.133 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.01 |
CL | 1.474 |
T12 | 0.722 |
hERG | 0.039 |
Ames | 0.203 |
ROA | 0.139 |
SkinSen | 0.04 |
Carcinogencity | 0.013 |
EI | 0.025 |
Respiratory | 0.03 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.893736 |