Chemoinformaics analysis of PHENETHYL-RUTINOSIDE
Molecular Weight | 430.45 | nRot | 7 |
Heavy Atom Molecular Weight | 400.21 | nRig | 18 |
Exact Molecular Weight | 430.184 | nRing | 3 |
Solubility: LogS | -0.854 | nHRing | 2 |
Solubility: LogP | -1.16 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 61.4238 |
nHD | 6 | BPOL | 37.0402 |
QED | 0.283 |
Synth | 4.146 |
Natural Product Likeliness | 1.565 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.365 |
HIA | 0.983 |
CACO-2 | -5.366 |
MDCK | 0.000163678 |
BBB | 0.34 |
PPB | 0.242226 |
VDSS | 0.379 |
FU | 0.498013 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.046 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.181 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.021 |
CL | 1.23 |
T12 | 0.291 |
hERG | 0.059 |
Ames | 0.232 |
ROA | 0.068 |
SkinSen | 0.032 |
Carcinogencity | 0.067 |
EI | 0.009 |
Respiratory | 0.018 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.576356 |