Chemoinformaics analysis of APOCANNOSIDE
Molecular Weight | 532.674 | nRot | 5 |
Heavy Atom Molecular Weight | 488.322 | nRig | 32 |
Exact Molecular Weight | 532.304 | nRing | 6 |
Solubility: LogS | -4.234 | nHRing | 2 |
Solubility: LogP | 2.101 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 85.8549 |
nHD | 2 | BPOL | 52.8211 |
QED | 0.379 |
Synth | 5.389 |
Natural Product Likeliness | 2.831 |
NR-PPAR-gamma | 0.94 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.207 |
Pgp-sub | 0.015 |
HIA | 0.026 |
CACO-2 | -4.964 |
MDCK | 0.000058 |
BBB | 0.993 |
PPB | 0.797 |
VDSS | 2.243 |
FU | 0.0526822 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.928 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.526 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.135 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.266 |
CYP3a4-inh | 0.588 |
CYP3a4-sub | 0.561 |
CL | 19.464 |
T12 | 0.053 |
hERG | 0.403 |
Ames | 0.043 |
ROA | 0.978 |
SkinSen | 0.498 |
Carcinogencity | 0.371 |
EI | 0.007 |
Respiratory | 0.91 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.72063 |