Chemoinformaics analysis of TRAGOPOGONOSIDE B
Molecular Weight | 810.975 | nRot | 7 |
Heavy Atom Molecular Weight | 744.447 | nRig | 40 |
Exact Molecular Weight | 810.44 | nRing | 7 |
Solubility: LogS | -2.984 | nHRing | 2 |
Solubility: LogP | 3.044 | No. of Aliphatic Rings | 7 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 126.178 |
nHD | 9 | BPOL | 74.8917 |
QED | 0.132 |
Synth | 5.896 |
Natural Product Likeliness | 2.923 |
NR-PPAR-gamma | 0.529 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.415 |
Pgp-sub | 0.003 |
HIA | 0.854 |
CACO-2 | -6.134 |
MDCK | 0.0000205 |
BBB | 0.131 |
PPB | 0.83507 |
VDSS | 0.373 |
FU | 0.155344 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.006 |
CL | 0.733 |
T12 | 0.726 |
hERG | 0.024 |
Ames | 0.082 |
ROA | 0.217 |
SkinSen | 0.13 |
Carcinogencity | 0.098 |
EI | 0.011 |
Respiratory | 0.955 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.853503 |