Chemoinformaics analysis of Pungiolide B
Molecular Weight | 526.582 | nRot | 3 |
Heavy Atom Molecular Weight | 492.31 | nRig | 35 |
Exact Molecular Weight | 526.22 | nRing | 6 |
Solubility: LogS | -4.421 | nHRing | 4 |
Solubility: LogP | 1.364 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 29 | 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 | 78.319 |
nHD | 1 | BPOL | 44.525 |
QED | 0.334 |
Synth | 6.473 |
Natural Product Likeliness | 2.21 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0 |
HIA | 0.08 |
CACO-2 | -5.006 |
MDCK | 0.0000186 |
BBB | 0.965 |
PPB | 0.72366 |
VDSS | 2.434 |
FU | 0.207731 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.168 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.464 |
CYP3a4-sub | 0.896 |
CL | 9.018 |
T12 | 0.069 |
hERG | 0.597 |
Ames | 0.045 |
ROA | 0.896 |
SkinSen | 0.15 |
Carcinogencity | 0.639 |
EI | 0.009 |
Respiratory | 0.976 |
NR-Aromatase | 0.809 |
Antiviral | Yes |
Prediction | 0.820085 |