Chemoinformaics analysis of gamma-Ponalactone
Molecular Weight | 346.379 | nRot | 1 |
Heavy Atom Molecular Weight | 324.203 | nRig | 23 |
Exact Molecular Weight | 346.142 | nRing | 5 |
Solubility: LogS | -3.866 | nHRing | 3 |
Solubility: LogP | 1.755 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 51.2114 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.566 |
Synth | 5.252 |
Natural Product Likeliness | 3.462 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.011 |
HIA | 0.015 |
CACO-2 | -5.055 |
MDCK | 0.0000259 |
BBB | 0.802 |
PPB | 0.6859 |
VDSS | 1.707 |
FU | 0.263 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.247 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.662 |
CYP2c9-inh | 0.154 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.355 |
CYP3a4-sub | 0.44 |
CL | 13.615 |
T12 | 0.09 |
hERG | 0.118 |
Ames | 0.15 |
ROA | 0.944 |
SkinSen | 0.494 |
Carcinogencity | 0.855 |
EI | 0.009 |
Respiratory | 0.963 |
NR-Aromatase | 0.893 |
Antiviral | Yes |
Prediction | 0.565774 |