Chemoinformaics analysis of Pungiolide D
Molecular Weight | 508.611 | nRot | 3 |
Heavy Atom Molecular Weight | 472.323 | nRig | 33 |
Exact Molecular Weight | 508.246 | nRing | 5 |
Solubility: LogS | -4.731 | nHRing | 2 |
Solubility: LogP | 1.881 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 79.7186 |
nHD | 1 | BPOL | 43.0595 |
QED | 0.456 |
Synth | 6.259 |
Natural Product Likeliness | 2.399 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.88 |
CACO-2 | -4.872 |
MDCK | 0.00000814 |
BBB | 0.979 |
PPB | 0.918801 |
VDSS | 1.252 |
FU | 0.0329485 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.294 |
CYP2c19-sub | 0.853 |
CYP2c9-inh | 0.362 |
CYP2c9-sub | 0.263 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.283 |
CYP3a4-inh | 0.888 |
CYP3a4-sub | 0.826 |
CL | 10.684 |
T12 | 0.08 |
hERG | 0.395 |
Ames | 0.006 |
ROA | 0.529 |
SkinSen | 0.367 |
Carcinogencity | 0.844 |
EI | 0.009 |
Respiratory | 0.955 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.787791 |