Chemoinformaics analysis of Tragopogonsaponin L
Molecular Weight | 915.127 | nRot | 9 |
Heavy Atom Molecular Weight | 840.535 | nRig | 46 |
Exact Molecular Weight | 914.503 | nRing | 8 |
Solubility: LogS | -3.517 | nHRing | 2 |
Solubility: LogP | 4.042 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 139 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 50 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 15 | No. of Arom Bond | 6 |
nHA | 15 | APOL | 144.873 |
nHD | 8 | BPOL | 84.6533 |
QED | 0.13 |
Synth | 6.038 |
Natural Product Likeliness | 2.514 |
NR-PPAR-gamma | 0.953 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.745 |
Pgp-sub | 0.007 |
HIA | 0.943 |
CACO-2 | -5.409 |
MDCK | 0.0000384 |
BBB | 0.072 |
PPB | 0.912402 |
VDSS | 0.782 |
FU | 0.0719923 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.162 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.322 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.229 |
CYP3a4-sub | 0.16 |
CL | 0.69 |
T12 | 0.018 |
hERG | 0.008 |
Ames | 0.063 |
ROA | 0.455 |
SkinSen | 0.004 |
Carcinogencity | 0.029 |
EI | 0.003 |
Respiratory | 0.087 |
NR-Aromatase | 0.86 |
Antiviral | Yes |
Prediction | 0.866046 |