Chemoinformaics analysis of Paniculoside III
Molecular Weight | 494.581 | nRot | 3 |
Heavy Atom Molecular Weight | 456.277 | nRig | 28 |
Exact Molecular Weight | 494.252 | nRing | 5 |
Solubility: LogS | -3.207 | nHRing | 1 |
Solubility: LogP | 0.893 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 75.9761 |
nHD | 5 | BPOL | 43.3299 |
QED | 0.278 |
Synth | 6.217 |
Natural Product Likeliness | 3.277 |
NR-PPAR-gamma | 0.13 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.225 |
Pgp-sub | 0.888 |
HIA | 0.796 |
CACO-2 | -5.517 |
MDCK | 0.0000318 |
BBB | 0.167 |
PPB | 0.565124 |
VDSS | 0.573 |
FU | 0.316561 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.613 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.45 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.083 |
CL | 1.463 |
T12 | 0.565 |
hERG | 0.175 |
Ames | 0.202 |
ROA | 0.242 |
SkinSen | 0.749 |
Carcinogencity | 0.371 |
EI | 0.018 |
Respiratory | 0.944 |
NR-Aromatase | 0.82 |
Antiviral | Yes |
Prediction | 0.797145 |