Chemoinformaics analysis of Smiglaside E
Molecular Weight | 924.858 | nRot | 18 |
Heavy Atom Molecular Weight | 876.474 | nRig | 37 |
Exact Molecular Weight | 924.269 | nRing | 5 |
Solubility: LogS | -3.766 | nHRing | 2 |
Solubility: LogP | 3.321 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 3 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 45 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 21 | No. of Arom Bond | 18 |
nHA | 21 | APOL | 123.998 |
nHD | 6 | BPOL | 69.8539 |
QED | 0.06 |
Synth | 5.387 |
Natural Product Likeliness | 1.232 |
NR-PPAR-gamma | 0.974 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.109 |
Pgp-sub | 0.994 |
HIA | 0.995 |
CACO-2 | -6.098 |
MDCK | 0.0000663 |
BBB | 0.032 |
PPB | 1.00145 |
VDSS | 0.389 |
FU | 0.0481593 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.295 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.766 |
CYP2c9-sub | 0.235 |
CYP2d6-inh | 0.391 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.846 |
CYP3a4-sub | 0.284 |
CL | 3.909 |
T12 | 0.958 |
hERG | 0.226 |
Ames | 0.576 |
ROA | 0.052 |
SkinSen | 0.972 |
Carcinogencity | 0.098 |
EI | 0.022 |
Respiratory | 0.013 |
NR-Aromatase | 0.728 |
Antiviral | Yes |
Prediction | 0.867264 |