Chemoinformaics analysis of Tragopogonsaponin F
Molecular Weight | 1089.23 | nRot | 11 |
Heavy Atom Molecular Weight | 1008.59 | nRig | 54 |
Exact Molecular Weight | 1088.52 | nRing | 9 |
Solubility: LogS | -3.295 | nHRing | 3 |
Solubility: LogP | 3.295 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 157 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 1 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 56 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 21 | No. of Arom Bond | 6 |
nHA | 20 | APOL | 163.705 |
nHD | 11 | BPOL | 95.0126 |
QED | 0.065 |
Synth | 6.658 |
Natural Product Likeliness | 2.353 |
NR-PPAR-gamma | 0.984 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.025 |
HIA | 0.997 |
CACO-2 | -6.158 |
MDCK | 0.000108075 |
BBB | 0.095 |
PPB | 0.919262 |
VDSS | 0.199 |
FU | 0.0644083 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.029 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.304 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.015 |
CL | 0.423 |
T12 | 0.024 |
hERG | 0.008 |
Ames | 0.071 |
ROA | 0.568 |
SkinSen | 0.002 |
Carcinogencity | 0.035 |
EI | 0.001 |
Respiratory | 0.036 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.868585 |