Chemoinformaics analysis of Tragopogonsaponin N
Molecular Weight | 1251.38 | nRot | 14 |
Heavy Atom Molecular Weight | 1160.66 | nRig | 60 |
Exact Molecular Weight | 1250.57 | nRing | 10 |
Solubility: LogS | -3.435 | nHRing | 4 |
Solubility: LogP | 1.312 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 178 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 88 | No. of Aromatic Carbocycles | 1 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 62 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 26 | No. of Arom Bond | 6 |
nHA | 25 | APOL | 184.403 |
nHD | 14 | BPOL | 108.517 |
QED | 0.047 |
Synth | 7.163 |
Natural Product Likeliness | 2.072 |
NR-PPAR-gamma | 0.984 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.035 |
Pgp-sub | 0.129 |
HIA | 0.999 |
CACO-2 | -6.436 |
MDCK | 0.000327728 |
BBB | 0.084 |
PPB | 0.717067 |
VDSS | -0.226 |
FU | 0.0876198 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.008 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.401 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.002 |
CL | 0.289 |
T12 | 0.007 |
hERG | 0.001 |
Ames | 0.059 |
ROA | 0.683 |
SkinSen | 0.001 |
Carcinogencity | 0.028 |
EI | 0.001 |
Respiratory | 0.009 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.864044 |