Chemoinformaics analysis of Sammangaoside C
Molecular Weight | 686.613 | nRot | 10 |
Heavy Atom Molecular Weight | 644.277 | nRig | 28 |
Exact Molecular Weight | 686.227 | nRing | 5 |
Solubility: LogS | -1.682 | nHRing | 4 |
Solubility: LogP | -3.122 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 89.1353 |
nHD | 13 | BPOL | 54.2867 |
QED | 0.095 |
Synth | 5.85 |
Natural Product Likeliness | 1.836 |
NR-PPAR-gamma | 0.001 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.999 |
CACO-2 | -6.687 |
MDCK | 0.000450011 |
BBB | 0.341 |
PPB | 0.164725 |
VDSS | 0.264 |
FU | 0.442955 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.008 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.001 |
CL | 0.451 |
T12 | 0.868 |
hERG | 0.372 |
Ames | 0.067 |
ROA | 0.027 |
SkinSen | 0.092 |
Carcinogencity | 0.059 |
EI | 0.012 |
Respiratory | 0.866 |
NR-Aromatase | 0.089 |
Antiviral | Yes |
Prediction | 0.592088 |