Chemoinformaics analysis of (25S)-RUSCOGENIN
Molecular Weight | 694.859 | nRot | 4 |
Heavy Atom Molecular Weight | 636.395 | nRig | 42 |
Exact Molecular Weight | 694.393 | nRing | 8 |
Solubility: LogS | -3.737 | nHRing | 4 |
Solubility: LogP | 2.035 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 37 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 110.088 |
nHD | 6 | BPOL | 68.602 |
QED | 0.235 |
Synth | 6.323 |
Natural Product Likeliness | 2.753 |
NR-PPAR-gamma | 0.109 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.789 |
CACO-2 | -5.337 |
MDCK | 0.0000677 |
BBB | 0.043 |
PPB | 0.786724 |
VDSS | 0.365 |
FU | 0.0790814 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.175 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.052 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.192 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.083 |
CL | 1.072 |
T12 | 0.029 |
hERG | 0.026 |
Ames | 0.108 |
ROA | 0.906 |
SkinSen | 0.018 |
Carcinogencity | 0.112 |
EI | 0.003 |
Respiratory | 0.514 |
NR-Aromatase | 0.723 |
Antiviral | Yes |
Prediction | 0.86929 |