Chemoinformaics analysis of Songarosaponin A
Molecular Weight | 1073.28 | nRot | 12 |
Heavy Atom Molecular Weight | 984.573 | nRig | 50 |
Exact Molecular Weight | 1072.58 | nRing | 9 |
Solubility: LogS | -1.695 | nHRing | 4 |
Solubility: LogP | -0.228 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 163 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 75 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 88 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 165.7 |
nHD | 13 | BPOL | 102.17 |
QED | 0.108 |
Synth | 6.917 |
Natural Product Likeliness | 2.087 |
NR-PPAR-gamma | 0.649 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.95 |
Pgp-sub | 0.031 |
HIA | 0.999 |
CACO-2 | -5.866 |
MDCK | 0.000196325 |
BBB | 0.121 |
PPB | 0.745783 |
VDSS | 0.137 |
FU | 0.104225 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.077 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.599 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.039 |
CL | 0.313 |
T12 | 0.042 |
hERG | 0.029 |
Ames | 0.093 |
ROA | 0.379 |
SkinSen | 0 |
Carcinogencity | 0.025 |
EI | 0.001 |
Respiratory | 0.684 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.869162 |