Chemoinformaics analysis of Pluviatolide
Molecular Weight | 356.374 | nRot | 5 |
Heavy Atom Molecular Weight | 336.214 | nRig | 22 |
Exact Molecular Weight | 356.126 | nRing | 4 |
Solubility: LogS | -4.607 | nHRing | 2 |
Solubility: LogP | 3.197 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.5479 |
nHD | 1 | BPOL | 27.8761 |
QED | 0.831 |
Synth | 3.192 |
Natural Product Likeliness | 1.411 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.385 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.851 |
MDCK | 0.0000245 |
BBB | 0.099 |
PPB | 0.978327 |
VDSS | 0.756 |
FU | 0.031947 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.599 |
CYP2c19-inh | 0.977 |
CYP2c19-sub | 0.387 |
CYP2c9-inh | 0.906 |
CYP2c9-sub | 0.844 |
CYP2d6-inh | 0.982 |
CYP2d6-sub | 0.911 |
CYP3a4-inh | 0.969 |
CYP3a4-sub | 0.702 |
CL | 17.836 |
T12 | 0.484 |
hERG | 0.214 |
Ames | 0.126 |
ROA | 0.033 |
SkinSen | 0.87 |
Carcinogencity | 0.799 |
EI | 0.32 |
Respiratory | 0.365 |
NR-Aromatase | 0.356 |
Antiviral | No |
Prediction | 0.585647 |