Chemoinformaics analysis of SOYASAPOGENOL B
Molecular Weight | 458.727 | nRot | 1 |
Heavy Atom Molecular Weight | 408.327 | nRig | 26 |
Exact Molecular Weight | 458.376 | nRing | 5 |
Solubility: LogS | -4.379 | nHRing | 0 |
Solubility: LogP | 5.351 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.8456 |
nHD | 3 | BPOL | 50.1604 |
QED | 0.415 |
Synth | 4.877 |
Natural Product Likeliness | 2.994 |
NR-PPAR-gamma | 0.552 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.511 |
Pgp-sub | 0 |
HIA | 0.022 |
CACO-2 | -4.878 |
MDCK | 0.0000112 |
BBB | 0.93 |
PPB | 0.956045 |
VDSS | 1.085 |
FU | 0.0349058 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.949 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.187 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.548 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.425 |
CL | 16.781 |
T12 | 0.029 |
hERG | 0.006 |
Ames | 0.035 |
ROA | 0.104 |
SkinSen | 0.031 |
Carcinogencity | 0.027 |
EI | 0.016 |
Respiratory | 0.965 |
NR-Aromatase | 0.726 |
Antiviral | No |
Prediction | 0.603189 |