Chemoinformaics analysis of CELEREOSIDE
Molecular Weight | 424.402 | nRot | 4 |
Heavy Atom Molecular Weight | 400.21 | nRig | 22 |
Exact Molecular Weight | 424.137 | nRing | 4 |
Solubility: LogS | -2.391 | nHRing | 3 |
Solubility: LogP | -0.133 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 10 | APOL | 57.423 |
nHD | 5 | BPOL | 31.889 |
QED | 0.401 |
Synth | 4.426 |
Natural Product Likeliness | 2.396 |
NR-PPAR-gamma | 0.938 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.959 |
HIA | 0.813 |
CACO-2 | -5.919 |
MDCK | 0.000179177 |
BBB | 0.448 |
PPB | 0.619422 |
VDSS | 0.654 |
FU | 0.312551 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.45 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.462 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.304 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.062 |
CL | 2.658 |
T12 | 0.5 |
hERG | 0.02 |
Ames | 0.491 |
ROA | 0.167 |
SkinSen | 0.079 |
Carcinogencity | 0.624 |
EI | 0.007 |
Respiratory | 0.04 |
NR-Aromatase | 0.656 |
Antiviral | Yes |
Prediction | 0.769692 |