Chemoinformaics analysis of Junceine
Molecular Weight | 369.414 | nRot | 2 |
Heavy Atom Molecular Weight | 342.198 | nRig | 20 |
Exact Molecular Weight | 369.179 | nRing | 3 |
Solubility: LogS | -1.921 | nHRing | 3 |
Solubility: LogP | 1.008 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 18 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 54.7774 |
nHD | 3 | BPOL | 34.0046 |
QED | 0.429 |
Synth | 5.284 |
Natural Product Likeliness | 2.354 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.016 |
HIA | 0.549 |
CACO-2 | -5.554 |
MDCK | 0.000622199 |
BBB | 0.353 |
PPB | 0.228257 |
VDSS | 0.68 |
FU | 0.750915 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.568 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.454 |
CL | 4.415 |
T12 | 0.216 |
hERG | 0.013 |
Ames | 0.097 |
ROA | 0.755 |
SkinSen | 0.037 |
Carcinogencity | 0.966 |
EI | 0.008 |
Respiratory | 0.911 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.590461 |