Chemoinformaics analysis of Isorhamnetin-3-O-.beta.-D-glucopyranoside
Molecular Weight | 476.434 | nRot | 5 |
Heavy Atom Molecular Weight | 452.242 | nRig | 24 |
Exact Molecular Weight | 476.132 | nRing | 4 |
Solubility: LogS | -4.021 | nHRing | 1 |
Solubility: LogP | 0.469 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 63.235 |
nHD | 7 | BPOL | 30.153 |
QED | 0.27 |
Synth | 4.109 |
Natural Product Likeliness | 2.082 |
NR-PPAR-gamma | 0.907 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.822 |
HIA | 0.762 |
CACO-2 | -6.002 |
MDCK | 0.0000151 |
BBB | 0.038 |
PPB | 0.867155 |
VDSS | 1.014 |
FU | 0.137676 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.7 |
CYP2d6-inh | 0.148 |
CYP2d6-sub | 0.225 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.068 |
CL | 9.105 |
T12 | 0.842 |
hERG | 0.028 |
Ames | 0.533 |
ROA | 0.078 |
SkinSen | 0.072 |
Carcinogencity | 0.019 |
EI | 0.013 |
Respiratory | 0.034 |
NR-Aromatase | 0.888 |
Antiviral | Yes |
Prediction | 0.925521 |