Chemoinformaics analysis of Tragopogonsaponin Q
Molecular Weight | 1075.25 | nRot | 11 |
Heavy Atom Molecular Weight | 992.596 | nRig | 53 |
Exact Molecular Weight | 1074.54 | nRing | 9 |
Solubility: LogS | -3.755 | nHRing | 3 |
Solubility: LogP | 2.576 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 158 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 1 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 82 | 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 | 20 | No. of Arom Bond | 6 |
nHA | 20 | APOL | 164.237 |
nHD | 11 | BPOL | 96.151 |
QED | 0.085 |
Synth | 6.598 |
Natural Product Likeliness | 2.226 |
NR-PPAR-gamma | 0.973 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.436 |
Pgp-sub | 0.089 |
HIA | 0.988 |
CACO-2 | -5.779 |
MDCK | 0.000144072 |
BBB | 0.077 |
PPB | 0.779355 |
VDSS | 0.19 |
FU | 0.0867659 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.047 |
CL | 0.718 |
T12 | 0.006 |
hERG | 0.002 |
Ames | 0.075 |
ROA | 0.631 |
SkinSen | 0.002 |
Carcinogencity | 0.035 |
EI | 0.002 |
Respiratory | 0.036 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.88073 |