Chemoinformaics analysis of Tuberoside S
Molecular Weight | 1049.21 | nRot | 15 |
Heavy Atom Molecular Weight | 964.539 | nRig | 48 |
Exact Molecular Weight | 1048.55 | nRing | 9 |
Solubility: LogS | -1.528 | nHRing | 5 |
Solubility: LogP | -1.258 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 157 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 51 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 158.825 |
nHD | 13 | BPOL | 99.8934 |
QED | 0.079 |
Synth | 6.717 |
Natural Product Likeliness | 1.753 |
NR-PPAR-gamma | 0.156 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.952 |
Pgp-sub | 0.134 |
HIA | 0.999 |
CACO-2 | -6.1 |
MDCK | 0.000732782 |
BBB | 0.132 |
PPB | 0.454683 |
VDSS | -0.158 |
FU | 0.0919379 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.02 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.083 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.018 |
CL | 0.279 |
T12 | 0.048 |
hERG | 0.05 |
Ames | 0.075 |
ROA | 0.852 |
SkinSen | 0.003 |
Carcinogencity | 0.017 |
EI | 0.001 |
Respiratory | 0.023 |
NR-Aromatase | 0.709 |
Antiviral | Yes |
Prediction | 0.859782 |