Chemoinformaics analysis of Hederasaponine C [French]
Molecular Weight | 1230.46 | nRot | 31 |
Heavy Atom Molecular Weight | 1124.62 | nRig | 27 |
Exact Molecular Weight | 1229.69 | nRing | 5 |
Solubility: LogS | -1.222 | nHRing | 0 |
Solubility: LogP | -2.938 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 190 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 105 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 59 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 189.395 |
nHD | 23 | BPOL | 108.809 |
QED | 0.029 |
Synth | 7.39 |
Natural Product Likeliness | 1.56 |
NR-PPAR-gamma | 0.332 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.06 |
HIA | 1 |
CACO-2 | -6.521 |
MDCK | 0.000819836 |
BBB | 0.238 |
PPB | 0.346745 |
VDSS | -0.106 |
FU | 0.137329 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.005 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.197 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.023 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | -0.401 |
T12 | 0.064 |
hERG | 0.034 |
Ames | 0.006 |
ROA | 0.002 |
SkinSen | 0 |
Carcinogencity | 0 |
EI | 0.001 |
Respiratory | 0.043 |
NR-Aromatase | 0.024 |
Antiviral | Yes |
Prediction | 0.81214 |