Chemoinformaics analysis of Trigoneoside IA
Molecular Weight | 907.057 | nRot | 12 |
Heavy Atom Molecular Weight | 832.465 | nRig | 42 |
Exact Molecular Weight | 906.482 | nRing | 8 |
Solubility: LogS | -1.213 | nHRing | 4 |
Solubility: LogP | -1.219 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 137 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 63 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 44 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 138.061 |
nHD | 12 | BPOL | 86.3893 |
QED | 0.093 |
Synth | 6.407 |
Natural Product Likeliness | 2.314 |
NR-PPAR-gamma | 0.083 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.071 |
Pgp-sub | 0.056 |
HIA | 0.999 |
CACO-2 | -5.97 |
MDCK | 0.000199692 |
BBB | 0.107 |
PPB | 0.374359 |
VDSS | -0.178 |
FU | 0.109217 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.008 |
CL | 0.68 |
T12 | 0.061 |
hERG | 0.079 |
Ames | 0.073 |
ROA | 0.817 |
SkinSen | 0.009 |
Carcinogencity | 0.021 |
EI | 0.002 |
Respiratory | 0.019 |
NR-Aromatase | 0.654 |
Antiviral | Yes |
Prediction | 0.854443 |