Chemoinformaics analysis of JUBANINE B
Molecular Weight | 729.878 | nRot | 11 |
Heavy Atom Molecular Weight | 682.502 | nRig | 43 |
Exact Molecular Weight | 729.353 | nRing | 6 |
Solubility: LogS | -4.659 | nHRing | 2 |
Solubility: LogP | 4.695 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 47 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 43 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 7 | APOL | 113.461 |
nHD | 3 | BPOL | 59.2247 |
QED | 0.24 |
Synth | 5.662 |
Natural Product Likeliness | 0.817 |
NR-PPAR-gamma | 0.106 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.013 |
HIA | 0.927 |
CACO-2 | -5.305 |
MDCK | 0.0000257 |
BBB | 0.023 |
PPB | 0.96296 |
VDSS | 1.411 |
FU | 0.0142843 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.787 |
CYP2c19-sub | 0.909 |
CYP2c9-inh | 0.908 |
CYP2c9-sub | 0.243 |
CYP2d6-inh | 0.97 |
CYP2d6-sub | 0.836 |
CYP3a4-inh | 0.975 |
CYP3a4-sub | 0.92 |
CL | 8.026 |
T12 | 0.38 |
hERG | 0.638 |
Ames | 0.524 |
ROA | 0.925 |
SkinSen | 0.028 |
Carcinogencity | 0.391 |
EI | 0.004 |
Respiratory | 0.025 |
NR-Aromatase | 0.065 |
Antiviral | Yes |
Prediction | 0.868722 |