Chemoinformaics analysis of 2-Acetylacteoside
Molecular Weight | 666.629 | nRot | 11 |
Heavy Atom Molecular Weight | 628.325 | nRig | 27 |
Exact Molecular Weight | 666.216 | nRing | 4 |
Solubility: LogS | -2.501 | nHRing | 2 |
Solubility: LogP | 0.998 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 16 | No. of Arom Bond | 12 |
nHA | 16 | APOL | 89.9401 |
nHD | 8 | BPOL | 50.2739 |
QED | 0.086 |
Synth | 4.813 |
Natural Product Likeliness | 1.87 |
NR-PPAR-gamma | 0.349 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.995 |
HIA | 0.987 |
CACO-2 | -6.612 |
MDCK | 0.0000526 |
BBB | 0.067 |
PPB | 0.915391 |
VDSS | 0.354 |
FU | 0.103544 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.075 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.212 |
CYP2c9-sub | 0.107 |
CYP2d6-inh | 0.058 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.146 |
CYP3a4-sub | 0.036 |
CL | 1.572 |
T12 | 0.901 |
hERG | 0.191 |
Ames | 0.509 |
ROA | 0.052 |
SkinSen | 0.959 |
Carcinogencity | 0.047 |
EI | 0.023 |
Respiratory | 0.032 |
NR-Aromatase | 0.824 |
Antiviral | Yes |
Prediction | 0.838163 |