Chemoinformaics analysis of Pulsatilloside-A
Molecular Weight | 796.992 | nRot | 8 |
Heavy Atom Molecular Weight | 728.448 | nRig | 39 |
Exact Molecular Weight | 796.461 | nRing | 7 |
Solubility: LogS | -3.166 | nHRing | 2 |
Solubility: LogP | 1.371 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 126.71 |
nHD | 9 | BPOL | 76.0301 |
QED | 0.124 |
Synth | 5.896 |
Natural Product Likeliness | 2.475 |
NR-PPAR-gamma | 0.417 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.055 |
Pgp-sub | 0.011 |
HIA | 0.983 |
CACO-2 | -5.551 |
MDCK | 0.0000925 |
BBB | 0.107 |
PPB | 0.812491 |
VDSS | 0.443 |
FU | 0.122105 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.31 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.144 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.042 |
CL | 0.85 |
T12 | 0.036 |
hERG | 0.047 |
Ames | 0.088 |
ROA | 0.201 |
SkinSen | 0.006 |
Carcinogencity | 0.015 |
EI | 0.002 |
Respiratory | 0.125 |
NR-Aromatase | 0.771 |
Antiviral | Yes |
Prediction | 0.849252 |