Chemoinformaics analysis of Kulactone
Molecular Weight | 452.679 | nRot | 3 |
Heavy Atom Molecular Weight | 408.327 | nRig | 27 |
Exact Molecular Weight | 452.329 | nRing | 5 |
Solubility: LogS | -6.629 | nHRing | 1 |
Solubility: LogP | 6.847 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 81.8449 |
nHD | 0 | BPOL | 47.6131 |
QED | 0.34 |
Synth | 4.946 |
Natural Product Likeliness | 3.633 |
NR-PPAR-gamma | 0.471 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.589 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.906 |
MDCK | 0.0000142 |
BBB | 0.991 |
PPB | 0.98607 |
VDSS | 1.439 |
FU | 0.0286548 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.522 |
CYP2c19-inh | 0.168 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.227 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.374 |
CYP3a4-inh | 0.698 |
CYP3a4-sub | 0.704 |
CL | 18.446 |
T12 | 0.019 |
hERG | 0.004 |
Ames | 0.009 |
ROA | 0.617 |
SkinSen | 0.014 |
Carcinogencity | 0.165 |
EI | 0.03 |
Respiratory | 0.971 |
NR-Aromatase | 0.698 |
Antiviral | No |
Prediction | 0.542453 |