Chemoinformaics analysis of Pyrolaside B
Molecular Weight | 854.808 | nRot | 12 |
Heavy Atom Molecular Weight | 804.408 | nRig | 36 |
Exact Molecular Weight | 854.284 | nRing | 6 |
Solubility: LogS | -1.68 | nHRing | 3 |
Solubility: LogP | -1.273 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 60 | No. of Aromatic Carbocycles | 3 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 39 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 21 | No. of Arom Bond | 18 |
nHA | 21 | APOL | 115.312 |
nHD | 14 | BPOL | 62.3124 |
QED | 0.086 |
Synth | 5.397 |
Natural Product Likeliness | 0.85 |
NR-PPAR-gamma | 0.921 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.996 |
HIA | 0.978 |
CACO-2 | -6.348 |
MDCK | 0.000307115 |
BBB | 0.276 |
PPB | 0.786377 |
VDSS | 0.481 |
FU | 0.1146 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.166 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.001 |
CL | 1.398 |
T12 | 0.166 |
hERG | 0.02 |
Ames | 0.113 |
ROA | 0.069 |
SkinSen | 0.024 |
Carcinogencity | 0.801 |
EI | 0.003 |
Respiratory | 0.004 |
NR-Aromatase | 0.797 |
Antiviral | Yes |
Prediction | 0.711761 |