Chemoinformaics analysis of Shinjulactone D
Molecular Weight | 466.659 | nRot | 5 |
Heavy Atom Molecular Weight | 420.291 | nRig | 8 |
Exact Molecular Weight | 466.329 | nRing | 4 |
Solubility: LogS | -2.459 | nHRing | 0 |
Solubility: LogP | 2.403 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 80.5745 |
nHD | 5 | BPOL | 47.0155 |
QED | 0.711 |
Synth | 4.069 |
Natural Product Likeliness | 1.781 |
NR-PPAR-gamma | 0.692 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.025 |
HIA | 0.005 |
CACO-2 | -4.349 |
MDCK | 0.000018 |
BBB | 0.988 |
PPB | 0.736205 |
VDSS | 1.304 |
FU | 0.28349 |
CYP1A2-inh | 0.039 |
CYP1A2-sub | 0.622 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.762 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.813 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.286 |
CL | 8.039 |
T12 | 0.69 |
hERG | 0.001 |
Ames | 0.028 |
ROA | 0.206 |
SkinSen | 0.04 |
Carcinogencity | 0.882 |
EI | 0.348 |
Respiratory | 0.762 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.78747 |