Chemoinformaics analysis of Scammonin viii
Molecular Weight | 1037.2 | nRot | 13 |
Heavy Atom Molecular Weight | 952.528 | nRig | 46 |
Exact Molecular Weight | 1036.55 | nRing | 5 |
Solubility: LogS | -3.805 | nHRing | 5 |
Solubility: LogP | 3.921 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 156 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 50 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 22 | No. of Arom Bond | 0 |
nHA | 22 | APOL | 157.155 |
nHD | 8 | BPOL | 105.969 |
QED | 0.056 |
Synth | 7.541 |
Natural Product Likeliness | 1.756 |
NR-PPAR-gamma | 0.062 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.976 |
HIA | 0.988 |
CACO-2 | -5.779 |
MDCK | 0.000192672 |
BBB | 0.093 |
PPB | 0.857916 |
VDSS | 0.448 |
FU | 0.0848623 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.051 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.05 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.026 |
CYP3a4-inh | 0.346 |
CYP3a4-sub | 0.069 |
CL | 0.725 |
T12 | 0.041 |
hERG | 0.053 |
Ames | 0.101 |
ROA | 0.655 |
SkinSen | 0.019 |
Carcinogencity | 0.038 |
EI | 0.002 |
Respiratory | 0.011 |
NR-Aromatase | 0.66 |
Antiviral | Yes |
Prediction | 0.620782 |