Chemoinformaics analysis of Evonoside
Molecular Weight | 844.945 | nRot | 9 |
Heavy Atom Molecular Weight | 780.433 | nRig | 43 |
Exact Molecular Weight | 844.409 | nRing | 8 |
Solubility: LogS | -1.578 | nHRing | 4 |
Solubility: LogP | -1.087 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 123 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 59 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 41 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 125.581 |
nHD | 10 | BPOL | 77.2253 |
QED | 0.134 |
Synth | 6.125 |
Natural Product Likeliness | 1.946 |
NR-PPAR-gamma | 0.472 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.063 |
Pgp-sub | 0.126 |
HIA | 0.999 |
CACO-2 | -6.362 |
MDCK | 0.000237205 |
BBB | 0.132 |
PPB | 0.852659 |
VDSS | 0.076 |
FU | 0.117435 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.08 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.131 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.016 |
CL | 0.448 |
T12 | 0.06 |
hERG | 0.054 |
Ames | 0.092 |
ROA | 0.982 |
SkinSen | 0.007 |
Carcinogencity | 0.047 |
EI | 0.002 |
Respiratory | 0.275 |
NR-Aromatase | 0.857 |
Antiviral | Yes |
Prediction | 0.858572 |