Chemoinformaics analysis of BETA-GLUCOGALLIN
Molecular Weight | 332.261 | nRot | 3 |
Heavy Atom Molecular Weight | 316.133 | nRig | 13 |
Exact Molecular Weight | 332.074 | nRing | 2 |
Solubility: LogS | -1.096 | nHRing | 1 |
Solubility: LogP | -1.507 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 40.3987 |
nHD | 7 | BPOL | 20.3913 |
QED | 0.236 |
Synth | 3.714 |
Natural Product Likeliness | 2.039 |
NR-PPAR-gamma | 0.125 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.318 |
HIA | 0.926 |
CACO-2 | -6.321 |
MDCK | 0.000215829 |
BBB | 0.75 |
PPB | 0.582827 |
VDSS | 0.605 |
FU | 0.517843 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.119 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.006 |
CL | 4.528 |
T12 | 0.927 |
hERG | 0.024 |
Ames | 0.255 |
ROA | 0.011 |
SkinSen | 0.165 |
Carcinogencity | 0.021 |
EI | 0.014 |
Respiratory | 0.023 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.546311 |