Chemoinformaics analysis of JOLKINOLIDE B
Molecular Weight | 330.424 | nRot | 0 |
Heavy Atom Molecular Weight | 304.216 | nRig | 25 |
Exact Molecular Weight | 330.183 | nRing | 6 |
Solubility: LogS | -5.694 | nHRing | 3 |
Solubility: LogP | 4.771 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 53.9446 |
nHD | 0 | BPOL | 32.1594 |
QED | 0.505 |
Synth | 5.761 |
Natural Product Likeliness | 3.472 |
NR-PPAR-gamma | 0.065 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.088 |
MDCK | 0.000024 |
BBB | 0.419 |
PPB | 0.925776 |
VDSS | 2.502 |
FU | 0.0832169 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.91 |
CYP2c19-inh | 0.225 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.416 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.5 |
CYP3a4-inh | 0.455 |
CYP3a4-sub | 0.279 |
CL | 15.727 |
T12 | 0.024 |
hERG | 0.005 |
Ames | 0.528 |
ROA | 0.966 |
SkinSen | 0.523 |
Carcinogencity | 0.74 |
EI | 0.85 |
Respiratory | 0.98 |
NR-Aromatase | 0.928 |
Antiviral | No |
Prediction | 0.605121 |