Chemoinformaics analysis of Kumujantine
Molecular Weight | 508.578 | nRot | 5 |
Heavy Atom Molecular Weight | 480.354 | nRig | 35 |
Exact Molecular Weight | 508.211 | nRing | 7 |
Solubility: LogS | -6.808 | nHRing | 5 |
Solubility: LogP | 5.359 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 26 |
No. of Oxygen atom | 4 | No. of Arom Bond | 29 |
nHA | 7 | APOL | 76.3782 |
nHD | 1 | BPOL | 39.5938 |
QED | 0.302 |
Synth | 3.676 |
Natural Product Likeliness | 0.197 |
NR-PPAR-gamma | 0.611 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.979 |
Pgp-sub | 0.921 |
HIA | 0.014 |
CACO-2 | -5.095 |
MDCK | 0.0000129 |
BBB | 0.01 |
PPB | 0.881175 |
VDSS | 0.848 |
FU | 0.0359832 |
CYP1A2-inh | 0.725 |
CYP1A2-sub | 0.99 |
CYP2c19-inh | 0.879 |
CYP2c19-sub | 0.765 |
CYP2c9-inh | 0.95 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.131 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.627 |
CYP3a4-sub | 0.935 |
CL | 6.011 |
T12 | 0.138 |
hERG | 0.167 |
Ames | 0.766 |
ROA | 0.945 |
SkinSen | 0.04 |
Carcinogencity | 0.425 |
EI | 0.012 |
Respiratory | 0.962 |
NR-Aromatase | 0.936 |
Antiviral | Yes |
Prediction | 0.587724 |