Chemoinformaics analysis of Tuberoside Q
Molecular Weight | 772.926 | nRot | 5 |
Heavy Atom Molecular Weight | 708.414 | nRig | 42 |
Exact Molecular Weight | 772.424 | nRing | 8 |
Solubility: LogS | -1.803 | nHRing | 4 |
Solubility: LogP | -0.51 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 118 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 119.835 |
nHD | 9 | BPOL | 74.6212 |
QED | 0.161 |
Synth | 6.623 |
Natural Product Likeliness | 2.816 |
NR-PPAR-gamma | 0.102 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.151 |
HIA | 0.989 |
CACO-2 | -5.98 |
MDCK | 0.000119195 |
BBB | 0.094 |
PPB | 0.382897 |
VDSS | 0.163 |
FU | 0.120536 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.321 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.372 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.059 |
CL | 0.83 |
T12 | 0.058 |
hERG | 0.134 |
Ames | 0.076 |
ROA | 0.957 |
SkinSen | 0.015 |
Carcinogencity | 0.035 |
EI | 0.002 |
Respiratory | 0.058 |
NR-Aromatase | 0.608 |
Antiviral | Yes |
Prediction | 0.856718 |