Chemoinformaics analysis of Tragopogonsaponin R
Molecular Weight | 1283.42 | nRot | 16 |
Heavy Atom Molecular Weight | 1188.67 | nRig | 59 |
Exact Molecular Weight | 1282.6 | nRing | 10 |
Solubility: LogS | -2.998 | nHRing | 4 |
Solubility: LogP | 1.376 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 184 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 90 | No. of Aromatic Carbocycles | 1 |
nHetero | 27 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 63 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 27 | No. of Arom Bond | 6 |
nHA | 26 | APOL | 189.543 |
nHD | 14 | BPOL | 114.265 |
QED | 0.055 |
Synth | 7.203 |
Natural Product Likeliness | 2.006 |
NR-PPAR-gamma | 0.963 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.476 |
Pgp-sub | 0.152 |
HIA | 0.999 |
CACO-2 | -6.324 |
MDCK | 0.000426481 |
BBB | 0.071 |
PPB | 0.713726 |
VDSS | -0.07 |
FU | 0.102441 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.003 |
CL | 0.382 |
T12 | 0.016 |
hERG | 0.003 |
Ames | 0.052 |
ROA | 0.686 |
SkinSen | 0 |
Carcinogencity | 0.021 |
EI | 0.001 |
Respiratory | 0.006 |
NR-Aromatase | 0.737 |
Antiviral | Yes |
Prediction | 0.855983 |