Chemoinformaics analysis of Soyasaponin I
Molecular Weight | 943.134 | nRot | 9 |
Heavy Atom Molecular Weight | 864.51 | nRig | 45 |
Exact Molecular Weight | 942.519 | nRing | 8 |
Solubility: LogS | -2.882 | nHRing | 3 |
Solubility: LogP | 1.771 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 144 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 78 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 146.606 |
nHD | 11 | BPOL | 89.5341 |
QED | 0.112 |
Synth | 6.408 |
Natural Product Likeliness | 2.486 |
NR-PPAR-gamma | 0.9 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.197 |
Pgp-sub | 0.003 |
HIA | 0.993 |
CACO-2 | -5.957 |
MDCK | 0.000138926 |
BBB | 0.088 |
PPB | 0.819022 |
VDSS | 0.141 |
FU | 0.115876 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.208 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.049 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.007 |
CL | 0.529 |
T12 | 0.046 |
hERG | 0.003 |
Ames | 0.073 |
ROA | 0.388 |
SkinSen | 0.001 |
Carcinogencity | 0.016 |
EI | 0.001 |
Respiratory | 0.261 |
NR-Aromatase | 0.819 |
Antiviral | Yes |
Prediction | 0.84996 |