Chemoinformaics analysis of Tuberoside U
Molecular Weight | 1035.23 | nRot | 15 |
Heavy Atom Molecular Weight | 948.54 | nRig | 44 |
Exact Molecular Weight | 1034.57 | nRing | 8 |
Solubility: LogS | -2.141 | nHRing | 4 |
Solubility: LogP | -0.772 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 158 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 51 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 159.356 |
nHD | 14 | BPOL | 98.4278 |
QED | 0.078 |
Synth | 6.784 |
Natural Product Likeliness | 2.095 |
NR-PPAR-gamma | 0.104 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.109 |
Pgp-sub | 0.089 |
HIA | 1 |
CACO-2 | -6.151 |
MDCK | 0.000627512 |
BBB | 0.15 |
PPB | 0.602513 |
VDSS | -0.08 |
FU | 0.0835729 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.012 |
CL | 0.425 |
T12 | 0.028 |
hERG | 0.015 |
Ames | 0.051 |
ROA | 0.879 |
SkinSen | 0 |
Carcinogencity | 0.027 |
EI | 0.001 |
Respiratory | 0.024 |
NR-Aromatase | 0.532 |
Antiviral | Yes |
Prediction | 0.816079 |