Chemoinformaics analysis of SIMPLEXOSIDE
Molecular Weight | 518.515 | nRot | 6 |
Heavy Atom Molecular Weight | 488.275 | nRig | 31 |
Exact Molecular Weight | 518.179 | nRing | 6 |
Solubility: LogS | -3.745 | nHRing | 4 |
Solubility: LogP | 0.308 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 26 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 72.2458 |
nHD | 4 | BPOL | 42.2482 |
QED | 0.428 |
Synth | 4.499 |
Natural Product Likeliness | 1.495 |
NR-PPAR-gamma | 0.004 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.5 |
HIA | 0.013 |
CACO-2 | -5.569 |
MDCK | 0.0000473 |
BBB | 0.169 |
PPB | 0.698266 |
VDSS | 0.539 |
FU | 0.14431 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.425 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.62 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.391 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.57 |
CYP3a4-inh | 0.624 |
CYP3a4-sub | 0.255 |
CL | 2.008 |
T12 | 0.064 |
hERG | 0.08 |
Ames | 0.376 |
ROA | 0.161 |
SkinSen | 0.032 |
Carcinogencity | 0.868 |
EI | 0.005 |
Respiratory | 0.021 |
NR-Aromatase | 0.774 |
Antiviral | Yes |
Prediction | 0.951311 |