Chemoinformaics analysis of 7-O-diglucoside
Molecular Weight | 1332.35 | nRot | 27 |
Heavy Atom Molecular Weight | 1221.47 | nRig | 30 |
Exact Molecular Weight | 1330.55 | nRing | 5 |
Solubility: LogS | -10.852 | nHRing | 3 |
Solubility: LogP | 13.046 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 193 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 83 | No. of Aromatic Carbocycles | 2 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 110 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 57 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 236.669 |
nHD | 0 | BPOL | 291.661 |
QED | 0.066 |
Synth | 6.474 |
Natural Product Likeliness | 0.5 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.53 |
Pgp-sub | 0.998 |
HIA | 0.999 |
CACO-2 | -6.494 |
MDCK | 0.000379477 |
BBB | 0 |
PPB | 1.29289 |
VDSS | 3.588 |
FU | 3.6067 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.997 |
CYP2c19-inh | 0.214 |
CYP2c19-sub | 0.908 |
CYP2c9-inh | 0.412 |
CYP2c9-sub | 0.183 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.291 |
CYP3a4-inh | 0.139 |
CYP3a4-sub | 0.7 |
CL | 0.356 |
T12 | 0.001 |
hERG | 0.127 |
Ames | 0.005 |
ROA | 0 |
SkinSen | 0.839 |
Carcinogencity | 0.015 |
EI | 0.9 |
Respiratory | 0.952 |
NR-Aromatase | 0.319 |
Antiviral | Yes |
Prediction | 0.789391 |