Chemoinformaics analysis of Javanicin P
Molecular Weight | 394.464 | nRot | 2 |
Heavy Atom Molecular Weight | 364.224 | nRig | 22 |
Exact Molecular Weight | 394.199 | nRing | 4 |
Solubility: LogS | -2.495 | nHRing | 1 |
Solubility: LogP | 0.853 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | 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 | 60.6878 |
nHD | 2 | BPOL | 37.0402 |
QED | 0.679 |
Synth | 5.348 |
Natural Product Likeliness | 3.005 |
NR-PPAR-gamma | 0.078 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.173 |
HIA | 0.527 |
CACO-2 | -4.77 |
MDCK | 0.0000263 |
BBB | 0.983 |
PPB | 0.300725 |
VDSS | 0.711 |
FU | 0.515244 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.341 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.824 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.256 |
CYP3a4-sub | 0.442 |
CL | 6.545 |
T12 | 0.147 |
hERG | 0.021 |
Ames | 0.007 |
ROA | 0.375 |
SkinSen | 0.065 |
Carcinogencity | 0.044 |
EI | 0.007 |
Respiratory | 0.333 |
NR-Aromatase | 0.478 |
Antiviral | Yes |
Prediction | 0.582233 |