Chemoinformaics analysis of Galanolactone
Molecular Weight | 318.457 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 21 |
Exact Molecular Weight | 318.219 | nRing | 4 |
Solubility: LogS | -5.564 | nHRing | 2 |
Solubility: LogP | 4.575 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 0 | BPOL | 34.4362 |
QED | 0.437 |
Synth | 5.125 |
Natural Product Likeliness | 2.738 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.32 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.855 |
MDCK | 0.0000322 |
BBB | 0.305 |
PPB | 0.896355 |
VDSS | 1.551 |
FU | 0.11787 |
CYP1A2-inh | 0.105 |
CYP1A2-sub | 0.67 |
CYP2c19-inh | 0.259 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.425 |
CYP2c9-sub | 0.269 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.828 |
CYP3a4-inh | 0.721 |
CYP3a4-sub | 0.244 |
CL | 15.672 |
T12 | 0.056 |
hERG | 0.006 |
Ames | 0.064 |
ROA | 0.06 |
SkinSen | 0.062 |
Carcinogencity | 0.067 |
EI | 0.343 |
Respiratory | 0.885 |
NR-Aromatase | 0.84 |
Antiviral | No |
Prediction | 0.55546 |