Chemoinformaics analysis of Spinacoside-C
Molecular Weight | 927.047 | nRot | 12 |
Heavy Atom Molecular Weight | 856.487 | nRig | 42 |
Exact Molecular Weight | 926.451 | nRing | 7 |
Solubility: LogS | -3.812 | nHRing | 2 |
Solubility: LogP | 2.488 | No. of Aliphatic Rings | 7 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 135 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 46 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 138.734 |
nHD | 9 | BPOL | 84.1125 |
QED | 0.058 |
Synth | 6.224 |
Natural Product Likeliness | 2.442 |
NR-PPAR-gamma | 0.987 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.963 |
CACO-2 | -6.42 |
MDCK | 0.000115092 |
BBB | 0.107 |
PPB | 0.863034 |
VDSS | 0.426 |
FU | 0.109219 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.057 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.213 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.001 |
CL | 1.048 |
T12 | 0.14 |
hERG | 0.001 |
Ames | 0.068 |
ROA | 0.306 |
SkinSen | 0.002 |
Carcinogencity | 0.033 |
EI | 0.002 |
Respiratory | 0.047 |
NR-Aromatase | 0.829 |
Antiviral | Yes |
Prediction | 0.851468 |