Chemoinformaics analysis of Jolkinolide A
Molecular Weight | 314.425 | nRot | 0 |
Heavy Atom Molecular Weight | 288.217 | nRig | 25 |
Exact Molecular Weight | 314.188 | nRing | 5 |
Solubility: LogS | -4.356 | nHRing | 2 |
Solubility: LogP | 3.323 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 53.1426 |
nHD | 0 | BPOL | 30.4234 |
QED | 0.809 |
Synth | 6.036 |
Natural Product Likeliness | 1.085 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.444 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.836 |
MDCK | 0.0000478 |
BBB | 0.973 |
PPB | 0.755831 |
VDSS | 1.359 |
FU | 0.274158 |
CYP1A2-inh | 0.101 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.705 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.728 |
CYP2c9-sub | 0.364 |
CYP2d6-inh | 0.887 |
CYP2d6-sub | 0.904 |
CYP3a4-inh | 0.933 |
CYP3a4-sub | 0.918 |
CL | 10.321 |
T12 | 0.136 |
hERG | 0.117 |
Ames | 0.436 |
ROA | 0.881 |
SkinSen | 0.055 |
Carcinogencity | 0.91 |
EI | 0.01 |
Respiratory | 0.375 |
NR-Aromatase | 0.11 |
Antiviral | No |
Prediction | 0.717154 |