Chemoinformaics analysis of Spinasaponins
Molecular Weight | 794.976 | nRot | 7 |
Heavy Atom Molecular Weight | 728.448 | nRig | 40 |
Exact Molecular Weight | 794.445 | nRing | 7 |
Solubility: LogS | -3.467 | nHRing | 2 |
Solubility: LogP | 3.41 | No. of Aliphatic Rings | 7 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 122 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 125.376 |
nHD | 8 | BPOL | 74.8917 |
QED | 0.137 |
Synth | 5.776 |
Natural Product Likeliness | 2.707 |
NR-PPAR-gamma | 0.97 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.937 |
CACO-2 | -6.051 |
MDCK | 0.0000679 |
BBB | 0.109 |
PPB | 0.922781 |
VDSS | 0.496 |
FU | 0.0769665 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.099 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.223 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.417 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.011 |
CL | 0.891 |
T12 | 0.038 |
hERG | 0.001 |
Ames | 0.083 |
ROA | 0.218 |
SkinSen | 0.002 |
Carcinogencity | 0.021 |
EI | 0.003 |
Respiratory | 0.471 |
NR-Aromatase | 0.883 |
Antiviral | Yes |
Prediction | 0.856718 |