Chemoinformaics analysis of Spinosin
Molecular Weight | 608.549 | nRot | 7 |
Heavy Atom Molecular Weight | 576.293 | nRig | 30 |
Exact Molecular Weight | 608.174 | nRing | 5 |
Solubility: LogS | -3.18 | nHRing | 3 |
Solubility: LogP | -0.482 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 15 | No. of Arom Bond | 17 |
nHA | 15 | APOL | 80.1274 |
nHD | 9 | BPOL | 41.6506 |
QED | 0.144 |
Synth | 4.713 |
Natural Product Likeliness | 1.796 |
NR-PPAR-gamma | 0.941 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.962 |
HIA | 0.985 |
CACO-2 | -6.266 |
MDCK | 0.000110929 |
BBB | 0.401 |
PPB | 0.717833 |
VDSS | 0.583 |
FU | 0.283446 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.468 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.008 |
CL | 1.278 |
T12 | 0.297 |
hERG | 0.028 |
Ames | 0.528 |
ROA | 0.083 |
SkinSen | 0.021 |
Carcinogencity | 0.05 |
EI | 0.004 |
Respiratory | 0.017 |
NR-Aromatase | 0.931 |
Antiviral | Yes |
Prediction | 0.874226 |