Chemoinformaics analysis of Anguivioside B
Molecular Weight | 971.1 | nRot | 10 |
Heavy Atom Molecular Weight | 896.508 | nRig | 50 |
Exact Molecular Weight | 970.477 | nRing | 9 |
Solubility: LogS | -3.303 | nHRing | 5 |
Solubility: LogP | 1.56 | No. of Aliphatic Rings | 9 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 142 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 68 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 48 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 145.543 |
nHD | 9 | BPOL | 91.5973 |
QED | 0.082 |
Synth | 7.014 |
Natural Product Likeliness | 2.441 |
NR-PPAR-gamma | 0.94 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.587 |
Pgp-sub | 0.052 |
HIA | 0.988 |
CACO-2 | -6.215 |
MDCK | 0.000220662 |
BBB | 0.054 |
PPB | 0.705333 |
VDSS | 0.163 |
FU | 0.0847073 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.118 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.025 |
CL | 0.674 |
T12 | 0.083 |
hERG | 0.009 |
Ames | 0.09 |
ROA | 0.956 |
SkinSen | 0.002 |
Carcinogencity | 0.239 |
EI | 0.001 |
Respiratory | 0.158 |
NR-Aromatase | 0.776 |
Antiviral | Yes |
Prediction | 0.861358 |