Chemoinformaics analysis of Linifolioside
Molecular Weight | 624.768 | nRot | 6 |
Heavy Atom Molecular Weight | 572.352 | nRig | 30 |
Exact Molecular Weight | 624.351 | nRing | 5 |
Solubility: LogS | -3.874 | nHRing | 2 |
Solubility: LogP | 2.458 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 33 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 98.6052 |
nHD | 6 | BPOL | 59.9788 |
QED | 0.186 |
Synth | 5.652 |
Natural Product Likeliness | 2.8 |
NR-PPAR-gamma | 0.128 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.132 |
HIA | 0.896 |
CACO-2 | -5.38 |
MDCK | 0.0000114 |
BBB | 0.018 |
PPB | 0.839418 |
VDSS | 0.734 |
FU | 0.101748 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.248 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.638 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.076 |
CYP3a4-inh | 0.32 |
CYP3a4-sub | 0.161 |
CL | 0.706 |
T12 | 0.683 |
hERG | 0.056 |
Ames | 0.173 |
ROA | 0.123 |
SkinSen | 0.73 |
Carcinogencity | 0.074 |
EI | 0.027 |
Respiratory | 0.967 |
NR-Aromatase | 0.862 |
Antiviral | Yes |
Prediction | 0.708622 |