Chemoinformaics analysis of Shinjulactone F
Molecular Weight | 374.389 | nRot | 1 |
Heavy Atom Molecular Weight | 352.213 | nRig | 25 |
Exact Molecular Weight | 374.137 | nRing | 5 |
Solubility: LogS | -3.619 | nHRing | 2 |
Solubility: LogP | 1.929 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 53.6834 |
nHD | 2 | BPOL | 28.1466 |
QED | 0.516 |
Synth | 5.452 |
Natural Product Likeliness | 2.274 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.963 |
HIA | 0.007 |
CACO-2 | -5.55 |
MDCK | 0.0000303 |
BBB | 0.954 |
PPB | 0.65826 |
VDSS | 1.12 |
FU | 0.331326 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.773 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.685 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.249 |
CYP3a4-sub | 0.703 |
CL | 3.713 |
T12 | 0.543 |
hERG | 0.001 |
Ames | 0.955 |
ROA | 0.252 |
SkinSen | 0.844 |
Carcinogencity | 0.851 |
EI | 0.053 |
Respiratory | 0.976 |
NR-Aromatase | 0.816 |
Antiviral | Yes |
Prediction | 0.548646 |