Chemoinformaics analysis of Acaciaside
Molecular Weight | 927.091 | nRot | 8 |
Heavy Atom Molecular Weight | 852.499 | nRig | 48 |
Exact Molecular Weight | 926.487 | nRing | 9 |
Solubility: LogS | -3.609 | nHRing | 4 |
Solubility: LogP | 2.689 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 139 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 65 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 47 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 142.269 |
nHD | 10 | BPOL | 87.2573 |
QED | 0.085 |
Synth | 7.597 |
Natural Product Likeliness | 2.812 |
NR-PPAR-gamma | 0.769 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.522 |
Pgp-sub | 0.047 |
HIA | 0.788 |
CACO-2 | -5.769 |
MDCK | 0.0000923 |
BBB | 0.06 |
PPB | 0.647159 |
VDSS | 0.15 |
FU | 0.170061 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.059 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.153 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.011 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.046 |
CL | 0.454 |
T12 | 0.676 |
hERG | 0.311 |
Ames | 0.112 |
ROA | 0.425 |
SkinSen | 0.215 |
Carcinogencity | 0.044 |
EI | 0.009 |
Respiratory | 0.959 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.859665 |