Chemoinformaics analysis of Buddejasaponin I
Molecular Weight | 1089.28 | nRot | 11 |
Heavy Atom Molecular Weight | 1000.57 | nRig | 53 |
Exact Molecular Weight | 1088.58 | nRing | 10 |
Solubility: LogS | -1.887 | nHRing | 5 |
Solubility: LogP | -0.281 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 164 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 54 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 166.502 |
nHD | 13 | BPOL | 103.906 |
QED | 0.082 |
Synth | 6.052 |
Natural Product Likeliness | 2.299 |
NR-PPAR-gamma | 0.555 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.423 |
Pgp-sub | 0.049 |
HIA | 0.999 |
CACO-2 | -6.058 |
MDCK | 0.000298114 |
BBB | 0.092 |
PPB | 0.392203 |
VDSS | -0.223 |
FU | 0.228813 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.136 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.242 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.01 |
CL | 0.183 |
T12 | 0.023 |
hERG | 0.009 |
Ames | 0.076 |
ROA | 0.686 |
SkinSen | 0 |
Carcinogencity | 0.021 |
EI | 0.001 |
Respiratory | 0.562 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.877223 |