Chemoinformaics analysis of Glucohesperalin
Molecular Weight | 465.568 | nRot | 11 |
Heavy Atom Molecular Weight | 438.352 | nRig | 9 |
Exact Molecular Weight | 465.08 | nRing | 1 |
Solubility: LogS | -0.424 | nHRing | 1 |
Solubility: LogP | -1.315 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 59.2034 |
nHD | 5 | BPOL | 44.2326 |
QED | 0.063 |
Synth | 4.97 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.979 |
HIA | 0.964 |
CACO-2 | -5.667 |
MDCK | 0.0000313 |
BBB | 0.113 |
PPB | 0.763296 |
VDSS | 1.132 |
FU | 0.241577 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.002 |
CL | 1.19 |
T12 | 0.545 |
hERG | 0.005 |
Ames | 0.022 |
ROA | 0.113 |
SkinSen | 0.042 |
Carcinogencity | 0.886 |
EI | 0.008 |
Respiratory | 0.3 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.830794 |