Chemoinformaics analysis of Tuberoside O
Molecular Weight | 592.814 | nRot | 7 |
Heavy Atom Molecular Weight | 536.366 | nRig | 27 |
Exact Molecular Weight | 592.398 | nRing | 5 |
Solubility: LogS | -3.706 | nHRing | 1 |
Solubility: LogP | 3.447 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 100.536 |
nHD | 6 | BPOL | 59.6516 |
QED | 0.248 |
Synth | 5.403 |
Natural Product Likeliness | 3.064 |
NR-PPAR-gamma | 0.032 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.038 |
HIA | 0.764 |
CACO-2 | -4.998 |
MDCK | 0.0000945 |
BBB | 0.209 |
PPB | 0.982961 |
VDSS | 1.269 |
FU | 0.0258314 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.202 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.088 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.391 |
CL | 2.398 |
T12 | 0.024 |
hERG | 0.007 |
Ames | 0.096 |
ROA | 0.562 |
SkinSen | 0.004 |
Carcinogencity | 0.027 |
EI | 0.004 |
Respiratory | 0.882 |
NR-Aromatase | 0.076 |
Antiviral | No |
Prediction | 0.667081 |