Chemoinformaics analysis of APIUMOSIDE
Molecular Weight | 570.547 | nRot | 7 |
Heavy Atom Molecular Weight | 540.307 | nRig | 30 |
Exact Molecular Weight | 570.174 | nRing | 5 |
Solubility: LogS | -3.564 | nHRing | 3 |
Solubility: LogP | 2.458 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 78.0578 |
nHD | 5 | BPOL | 40.5122 |
QED | 0.156 |
Synth | 4.632 |
Natural Product Likeliness | 1.906 |
NR-PPAR-gamma | 0.983 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.955 |
HIA | 0.641 |
CACO-2 | -5.819 |
MDCK | 0.00000996 |
BBB | 0.066 |
PPB | 0.969078 |
VDSS | 0.637 |
FU | 0.0414656 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.101 |
CYP2c19-sub | 0.078 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.834 |
CYP2d6-inh | 0.269 |
CYP2d6-sub | 0.477 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.14 |
CL | 4.814 |
T12 | 0.538 |
hERG | 0.194 |
Ames | 0.207 |
ROA | 0.116 |
SkinSen | 0.505 |
Carcinogencity | 0.634 |
EI | 0.006 |
Respiratory | 0.053 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.803647 |