Chemoinformaics analysis of TRAGOPOGONOSIDE C
Molecular Weight | 943.09 | nRot | 8 |
Heavy Atom Molecular Weight | 868.498 | nRig | 46 |
Exact Molecular Weight | 942.482 | nRing | 8 |
Solubility: LogS | -3.105 | nHRing | 3 |
Solubility: LogP | 1.807 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 140 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 143.071 |
nHD | 11 | BPOL | 86.3893 |
QED | 0.086 |
Synth | 6.367 |
Natural Product Likeliness | 2.68 |
NR-PPAR-gamma | 0.291 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.334 |
Pgp-sub | 0.041 |
HIA | 0.888 |
CACO-2 | -6.123 |
MDCK | 0.0000828 |
BBB | 0.144 |
PPB | 0.731981 |
VDSS | 0.228 |
FU | 0.157275 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.003 |
CL | 0.441 |
T12 | 0.641 |
hERG | 0.071 |
Ames | 0.131 |
ROA | 0.138 |
SkinSen | 0.132 |
Carcinogencity | 0.054 |
EI | 0.008 |
Respiratory | 0.843 |
NR-Aromatase | 0.759 |
Antiviral | Yes |
Prediction | 0.857757 |