Chemoinformaics analysis of Isoacteoside
Molecular Weight | 624.592 | nRot | 10 |
Heavy Atom Molecular Weight | 588.304 | nRig | 26 |
Exact Molecular Weight | 624.205 | nRing | 4 |
Solubility: LogS | -2.286 | nHRing | 2 |
Solubility: LogP | 0.871 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 84.4645 |
nHD | 9 | BPOL | 45.6635 |
QED | 0.087 |
Synth | 4.708 |
Natural Product Likeliness | 1.697 |
NR-PPAR-gamma | 0.637 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.998 |
HIA | 0.982 |
CACO-2 | -6.562 |
MDCK | 0.0000255 |
BBB | 0.05 |
PPB | 0.952592 |
VDSS | 0.306 |
FU | 0.0667219 |
CYP1A2-inh | 0.085 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.166 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.268 |
CYP2c9-sub | 0.551 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.172 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.012 |
CL | 1.366 |
T12 | 0.818 |
hERG | 0.078 |
Ames | 0.56 |
ROA | 0.157 |
SkinSen | 0.973 |
Carcinogencity | 0.077 |
EI | 0.247 |
Respiratory | 0.028 |
NR-Aromatase | 0.831 |
Antiviral | Yes |
Prediction | 0.76916 |