Chemoinformaics analysis of Tragopogonsaponin C
Molecular Weight | 957.12 | nRot | 9 |
Heavy Atom Molecular Weight | 884.544 | nRig | 48 |
Exact Molecular Weight | 956.477 | nRing | 8 |
Solubility: LogS | -4.134 | nHRing | 2 |
Solubility: LogP | 4.479 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 140 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 1 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 51 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 17 | No. of Arom Bond | 6 |
nHA | 16 | APOL | 146.813 |
nHD | 8 | BPOL | 85.2509 |
QED | 0.075 |
Synth | 6.186 |
Natural Product Likeliness | 2.541 |
NR-PPAR-gamma | 0.954 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.389 |
Pgp-sub | 0.8 |
HIA | 0.677 |
CACO-2 | -5.696 |
MDCK | 0.0000344 |
BBB | 0.11 |
PPB | 0.968598 |
VDSS | 0.459 |
FU | 0.0823229 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.214 |
CYP2c9-inh | 0.049 |
CYP2c9-sub | 0.209 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.035 |
CL | 0.773 |
T12 | 0.301 |
hERG | 0.204 |
Ames | 0.032 |
ROA | 0.143 |
SkinSen | 0.661 |
Carcinogencity | 0.197 |
EI | 0.007 |
Respiratory | 0.89 |
NR-Aromatase | 0.791 |
Antiviral | Yes |
Prediction | 0.85719 |