Chemoinformaics analysis of POMONIC-ACID
Molecular Weight | 470.694 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 28 |
Exact Molecular Weight | 470.34 | nRing | 5 |
Solubility: LogS | -4.704 | nHRing | 0 |
Solubility: LogP | 5.082 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 2 | BPOL | 47.8835 |
QED | 0.434 |
Synth | 4.842 |
Natural Product Likeliness | 3.291 |
NR-PPAR-gamma | 0.773 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.026 |
CACO-2 | -5.337 |
MDCK | 0.0000139 |
BBB | 0.931 |
PPB | 0.967573 |
VDSS | 0.803 |
FU | 0.0379086 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.767 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.948 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.846 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.343 |
CYP3a4-inh | 0.141 |
CYP3a4-sub | 0.265 |
CL | 3.572 |
T12 | 0.063 |
hERG | 0 |
Ames | 0.039 |
ROA | 0.287 |
SkinSen | 0.011 |
Carcinogencity | 0.122 |
EI | 0.527 |
Respiratory | 0.981 |
NR-Aromatase | 0.905 |
Antiviral | No |
Prediction | 0.715393 |