Chemoinformaics analysis of ISORHAMNETIN-3-GLUCURONIDE
Molecular Weight | 492.389 | nRot | 5 |
Heavy Atom Molecular Weight | 472.229 | nRig | 25 |
Exact Molecular Weight | 492.09 | nRing | 4 |
Solubility: LogS | -4.164 | nHRing | 2 |
Solubility: LogP | 0.667 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 60.5019 |
nHD | 7 | BPOL | 28.7441 |
QED | 0.247 |
Synth | 4.022 |
Natural Product Likeliness | 1.86 |
NR-PPAR-gamma | 0.942 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.729 |
HIA | 0.706 |
CACO-2 | -6.433 |
MDCK | 0.0000178 |
BBB | 0.033 |
PPB | 0.842034 |
VDSS | 0.724 |
FU | 0.154035 |
CYP1A2-inh | 0.041 |
CYP1A2-sub | 0.053 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.415 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.003 |
CL | 1.4 |
T12 | 0.918 |
hERG | 0.006 |
Ames | 0.366 |
ROA | 0.063 |
SkinSen | 0.029 |
Carcinogencity | 0.041 |
EI | 0.01 |
Respiratory | 0.029 |
NR-Aromatase | 0.717 |
Antiviral | Yes |
Prediction | 0.846356 |