Chemoinformaics analysis of Glucomannan
Molecular Weight | 666.579 | nRot | 10 |
Heavy Atom Molecular Weight | 624.243 | nRig | 24 |
Exact Molecular Weight | 666.222 | nRing | 4 |
Solubility: LogS | 0.762 | nHRing | 4 |
Solubility: LogP | -4.868 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 24 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 84.9273 |
nHD | 14 | BPOL | 54.2867 |
QED | 0.103 |
Synth | 5.074 |
Natural Product Likeliness | 1.235 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.894 |
HIA | 1 |
CACO-2 | -6.294 |
MDCK | 0.00196488 |
BBB | 0.45 |
PPB | 0.0584579 |
VDSS | 0.022 |
FU | 0.548276 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.026 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 0.28 |
T12 | 0.543 |
hERG | 0.025 |
Ames | 0.072 |
ROA | 0.089 |
SkinSen | 0.002 |
Carcinogencity | 0.006 |
EI | 0.003 |
Respiratory | 0.001 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.719151 |