Chemoinformaics analysis of Tuberoside N
Molecular Weight | 903.069 | nRot | 8 |
Heavy Atom Molecular Weight | 828.477 | nRig | 48 |
Exact Molecular Weight | 902.487 | nRing | 9 |
Solubility: LogS | -2.132 | nHRing | 5 |
Solubility: LogP | -0.162 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 137 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 45 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 138.929 |
nHD | 10 | BPOL | 88.1253 |
QED | 0.134 |
Synth | 6.793 |
Natural Product Likeliness | 2.45 |
NR-PPAR-gamma | 0.02 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.141 |
Pgp-sub | 0.043 |
HIA | 0.993 |
CACO-2 | -5.897 |
MDCK | 0.000216516 |
BBB | 0.08 |
PPB | 0.522669 |
VDSS | -0.024 |
FU | 0.0962364 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.046 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.024 |
CL | 0.603 |
T12 | 0.043 |
hERG | 0.055 |
Ames | 0.088 |
ROA | 0.887 |
SkinSen | 0.009 |
Carcinogencity | 0.03 |
EI | 0.002 |
Respiratory | 0.074 |
NR-Aromatase | 0.516 |
Antiviral | Yes |
Prediction | 0.844315 |