Chemoinformaics analysis of Shinjulactone G
Molecular Weight | 380.437 | nRot | 1 |
Heavy Atom Molecular Weight | 352.213 | nRig | 23 |
Exact Molecular Weight | 380.184 | nRing | 4 |
Solubility: LogS | -3.69 | nHRing | 1 |
Solubility: LogP | 0.873 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | 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 | 57.6842 |
nHD | 4 | BPOL | 31.5618 |
QED | 0.435 |
Synth | 5.258 |
Natural Product Likeliness | 2.677 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.376 |
Pgp-sub | 0.926 |
HIA | 0.075 |
CACO-2 | -5.638 |
MDCK | 0.0000499 |
BBB | 0.832 |
PPB | 0.386 |
VDSS | 0.42 |
FU | 0.438218 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.696 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.052 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.214 |
CL | 5.355 |
T12 | 0.677 |
hERG | 0.044 |
Ames | 0.016 |
ROA | 0.455 |
SkinSen | 0.247 |
Carcinogencity | 0.471 |
EI | 0.028 |
Respiratory | 0.849 |
NR-Aromatase | 0.072 |
Antiviral | Yes |
Prediction | 0.554259 |