Chemoinformaics analysis of Kelampayoside A
Molecular Weight | 478.447 | nRot | 9 |
Heavy Atom Molecular Weight | 448.207 | nRig | 17 |
Exact Molecular Weight | 478.169 | nRing | 3 |
Solubility: LogS | -1.851 | nHRing | 2 |
Solubility: LogP | -0.456 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 63.8298 |
nHD | 6 | BPOL | 42.2482 |
QED | 0.216 |
Synth | 4.351 |
Natural Product Likeliness | 2.063 |
NR-PPAR-gamma | 0.005 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.993 |
HIA | 0.763 |
CACO-2 | -6.418 |
MDCK | 0.0000586 |
BBB | 0.226 |
PPB | 0.329014 |
VDSS | 0.351 |
FU | 0.308353 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.923 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.779 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.035 |
CL | 1.713 |
T12 | 0.746 |
hERG | 0.327 |
Ames | 0.195 |
ROA | 0.024 |
SkinSen | 0.704 |
Carcinogencity | 0.05 |
EI | 0.017 |
Respiratory | 0.063 |
NR-Aromatase | 0.704 |
Antiviral | Yes |
Prediction | 0.557554 |