Chemoinformaics analysis of Anagalloside B
Molecular Weight | 232.239 | nRot | 1 |
Heavy Atom Molecular Weight | 220.143 | nRig | 16 |
Exact Molecular Weight | 232.085 | nRing | 3 |
Solubility: LogS | -1.706 | nHRing | 2 |
Solubility: LogP | 0.616 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 32.6475 |
nHD | 1 | BPOL | 17.4925 |
QED | 0.791 |
Synth | 2.766 |
Natural Product Likeliness | 0.079 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.216 |
HIA | 0.02 |
CACO-2 | -4.752 |
MDCK | 0.0000116 |
BBB | 0.954 |
PPB | 0.683052 |
VDSS | 1.282 |
FU | 0.263169 |
CYP1A2-inh | 0.641 |
CYP1A2-sub | 0.856 |
CYP2c19-inh | 0.153 |
CYP2c19-sub | 0.836 |
CYP2c9-inh | 0.063 |
CYP2c9-sub | 0.628 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.577 |
CL | 6.501 |
T12 | 0.428 |
hERG | 0.084 |
Ames | 0.315 |
ROA | 0.038 |
SkinSen | 0.238 |
Carcinogencity | 0.95 |
EI | 0.394 |
Respiratory | 0.777 |
NR-Aromatase | 0.043 |
Antiviral | No |
Prediction | 0.670229 |