Chemoinformaics analysis of gentiobioside
Molecular Weight | 356.324 | nRot | 5 |
Heavy Atom Molecular Weight | 332.132 | nRig | 12 |
Exact Molecular Weight | 356.132 | nRing | 2 |
Solubility: LogS | -0.046 | nHRing | 2 |
Solubility: LogP | -3.079 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 13 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 46.535 |
nHD | 7 | BPOL | 31.021 |
QED | 0.251 |
Synth | 4.25 |
Natural Product Likeliness | 1.844 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.924 |
HIA | 0.988 |
CACO-2 | -5.806 |
MDCK | 0.000317478 |
BBB | 0.43 |
PPB | 0.136373 |
VDSS | 0.311 |
FU | 0.677413 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.066 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 1.22 |
T12 | 0.469 |
hERG | 0.049 |
Ames | 0.167 |
ROA | 0.185 |
SkinSen | 0.02 |
Carcinogencity | 0.02 |
EI | 0.01 |
Respiratory | 0.013 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.846077 |