Chemoinformaics analysis of Salannin
Molecular Weight | 596.717 | nRot | 6 |
Heavy Atom Molecular Weight | 552.365 | nRig | 31 |
Exact Molecular Weight | 596.299 | nRing | 6 |
Solubility: LogS | -5.356 | nHRing | 3 |
Solubility: LogP | 3.718 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 34 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 9 | No. of Arom Bond | 5 |
nHA | 9 | APOL | 93.3369 |
nHD | 0 | BPOL | 57.1611 |
QED | 0.187 |
Synth | 5.565 |
Natural Product Likeliness | 3.278 |
NR-PPAR-gamma | 0.867 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.979 |
HIA | 0.02 |
CACO-2 | -4.992 |
MDCK | 0.0000397 |
BBB | 0.804 |
PPB | 0.953726 |
VDSS | 3.315 |
FU | 0.0617074 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.177 |
CYP2c19-sub | 0.873 |
CYP2c9-inh | 0.44 |
CYP2c9-sub | 0.035 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.819 |
CYP3a4-sub | 0.842 |
CL | 14.425 |
T12 | 0.019 |
hERG | 0.042 |
Ames | 0.016 |
ROA | 0.936 |
SkinSen | 0.023 |
Carcinogencity | 0.026 |
EI | 0.011 |
Respiratory | 0.968 |
NR-Aromatase | 0.814 |
Antiviral | Yes |
Prediction | 0.799952 |