Chemoinformaics analysis of Araloside D
Molecular Weight | 883.082 | nRot | 8 |
Heavy Atom Molecular Weight | 808.49 | nRig | 45 |
Exact Molecular Weight | 882.498 | nRing | 8 |
Solubility: LogS | -3.749 | nHRing | 3 |
Solubility: LogP | 3.514 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 62 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 46 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 138.995 |
nHD | 9 | BPOL | 85.5213 |
QED | 0.125 |
Synth | 6.149 |
Natural Product Likeliness | 2.546 |
NR-PPAR-gamma | 0.476 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.924 |
Pgp-sub | 0.012 |
HIA | 0.877 |
CACO-2 | -5.869 |
MDCK | 0.000028 |
BBB | 0.026 |
PPB | 0.829701 |
VDSS | 0.204 |
FU | 0.11009 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.22 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.016 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.051 |
CYP3a4-sub | 0.03 |
CL | 0.615 |
T12 | 0.589 |
hERG | 0.103 |
Ames | 0.098 |
ROA | 0.061 |
SkinSen | 0.047 |
Carcinogencity | 0.025 |
EI | 0.008 |
Respiratory | 0.822 |
NR-Aromatase | 0.768 |
Antiviral | Yes |
Prediction | 0.840169 |