Chemoinformaics analysis of Soyasapogenol C
Molecular Weight | 440.712 | nRot | 1 |
Heavy Atom Molecular Weight | 392.328 | nRig | 26 |
Exact Molecular Weight | 440.365 | nRing | 5 |
Solubility: LogS | -5.796 | nHRing | 0 |
Solubility: LogP | 6.491 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.7101 |
nHD | 2 | BPOL | 48.1539 |
QED | 0.435 |
Synth | 5.028 |
Natural Product Likeliness | 3.166 |
NR-PPAR-gamma | 0.179 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.077 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -5.009 |
MDCK | 0.00000913 |
BBB | 0.084 |
PPB | 0.957109 |
VDSS | 1.032 |
FU | 0.0309529 |
CYP1A2-inh | 0.028 |
CYP1A2-sub | 0.292 |
CYP2c19-inh | 0.044 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.145 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.227 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.901 |
CYP3a4-sub | 0.761 |
CL | 4.896 |
T12 | 0.083 |
hERG | 0.174 |
Ames | 0.001 |
ROA | 0.177 |
SkinSen | 0.568 |
Carcinogencity | 0.054 |
EI | 0.04 |
Respiratory | 0.98 |
NR-Aromatase | 0.776 |
Antiviral | No |
Prediction | 0.760492 |