Chemoinformaics analysis of Acaciaside B
Molecular Weight | 1845.98 | nRot | 26 |
Heavy Atom Molecular Weight | 1708.89 | nRig | 78 |
Exact Molecular Weight | 1844.85 | nRing | 13 |
Solubility: LogS | -2.224 | nHRing | 8 |
Solubility: LogP | 0.98 | No. of Aliphatic Rings | 13 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 264 | No. of Aliphatic Hetero Cycles | 8 |
No. of Heavy Atom | 128 | No. of Aromatic Carbocycles | 0 |
nHetero | 43 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 136 | No. of Saturated Hetero Cycles | 8 |
No. of Carbon atom | 85 | No. of Saturated Rings | 12 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 43 | No. of Arom Bond | 0 |
nHA | 43 | APOL | 267.12 |
nHD | 24 | BPOL | 167.684 |
QED | 0.022 |
Synth | 8.275 |
Natural Product Likeliness | 1.695 |
NR-PPAR-gamma | 0.056 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 1 |
HIA | 1 |
CACO-2 | -6.507 |
MDCK | 0.00241923 |
BBB | 0.511 |
PPB | 0.42907 |
VDSS | -0.766 |
FU | 0.207179 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.009 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0 |
CL | -2.014 |
T12 | 0.781 |
hERG | 0.173 |
Ames | 0.033 |
ROA | 0.036 |
SkinSen | 0.277 |
Carcinogencity | 0.015 |
EI | 0.006 |
Respiratory | 0.205 |
NR-Aromatase | 0.501 |
Antiviral | Yes |
Prediction | 0.834496 |