Chemoinformaics analysis of 6-O-Acetylarbutin
Molecular Weight | 314.29 | nRot | 4 |
Heavy Atom Molecular Weight | 296.146 | nRig | 13 |
Exact Molecular Weight | 314.1 | nRing | 2 |
Solubility: LogS | -1.517 | nHRing | 1 |
Solubility: LogP | -0.662 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 41.7983 |
nHD | 4 | BPOL | 24.1337 |
QED | 0.529 |
Synth | 3.411 |
Natural Product Likeliness | 1.933 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.088 |
HIA | 0.859 |
CACO-2 | -5.823 |
MDCK | 0.000185992 |
BBB | 0.627 |
PPB | 0.214051 |
VDSS | 0.376 |
FU | 0.697671 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.043 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.233 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.397 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.306 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.06 |
CL | 2.308 |
T12 | 0.658 |
hERG | 0.027 |
Ames | 0.425 |
ROA | 0.168 |
SkinSen | 0.058 |
Carcinogencity | 0.852 |
EI | 0.031 |
Respiratory | 0.024 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.852686 |