Chemoinformaics analysis of 3,4-dihydroxybenzaldehyde-diglucoside
Molecular Weight | 138.122 | nRot | 1 |
Heavy Atom Molecular Weight | 132.074 | nRig | 7 |
Exact Molecular Weight | 138.032 | nRing | 1 |
Solubility: LogS | -1.512 | nHRing | 0 |
Solubility: LogP | 0.76 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 18.0968 |
nHD | 2 | BPOL | 6.88724 |
QED | 0.448 |
Synth | 2.05 |
Natural Product Likeliness | 1.104 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.014 |
CACO-2 | -4.644 |
MDCK | 0.0000102 |
BBB | 0.084 |
PPB | 0.684914 |
VDSS | 0.615 |
FU | 0.291074 |
CYP1A2-inh | 0.549 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.677 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.293 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.116 |
CL | 14.019 |
T12 | 0.909 |
hERG | 0.012 |
Ames | 0.179 |
ROA | 0.036 |
SkinSen | 0.774 |
Carcinogencity | 0.072 |
EI | 0.985 |
Respiratory | 0.966 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.873446 |