Chemoinformaics analysis of HEDERASAPONIN-B
Molecular Weight | 1205.39 | nRot | 12 |
Heavy Atom Molecular Weight | 1108.62 | nRig | 57 |
Exact Molecular Weight | 1204.62 | nRing | 10 |
Solubility: LogS | -2.333 | nHRing | 5 |
Solubility: LogP | 0.935 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 180 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 0 |
nHetero | 25 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 96 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 59 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 25 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 182.592 |
nHD | 14 | BPOL | 114.536 |
QED | 0.06 |
Synth | 7.17 |
Natural Product Likeliness | 2.21 |
NR-PPAR-gamma | 0.823 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.986 |
Pgp-sub | 0.018 |
HIA | 0.999 |
CACO-2 | -5.907 |
MDCK | 0.000342936 |
BBB | 0.073 |
PPB | 0.723465 |
VDSS | -0.307 |
FU | 0.122781 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.081 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.003 |
CL | -0.046 |
T12 | 0.005 |
hERG | 0.001 |
Ames | 0.079 |
ROA | 0.317 |
SkinSen | 0 |
Carcinogencity | 0.016 |
EI | 0.001 |
Respiratory | 0.017 |
NR-Aromatase | 0.663 |
Antiviral | Yes |
Prediction | 0.853094 |