Chemoinformaics analysis of M-DIGALLIC-ACID
Molecular Weight | 322.225 | nRot | 3 |
Heavy Atom Molecular Weight | 312.145 | nRig | 14 |
Exact Molecular Weight | 322.032 | nRing | 2 |
Solubility: LogS | -2.54 | nHRing | 0 |
Solubility: LogP | 1.352 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 37.2659 |
nHD | 6 | BPOL | 13.5041 |
QED | 0.276 |
Synth | 2.435 |
Natural Product Likeliness | 0.743 |
NR-PPAR-gamma | 0.504 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.009 |
HIA | 0.19 |
CACO-2 | -6.063 |
MDCK | 0.00000521 |
BBB | 0.068 |
PPB | 0.907251 |
VDSS | 0.524 |
FU | 0.0828274 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.029 |
CYP2c9-inh | 0.47 |
CYP2c9-sub | 0.036 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.013 |
CL | 8.182 |
T12 | 0.97 |
hERG | 0.015 |
Ames | 0.043 |
ROA | 0.007 |
SkinSen | 0.931 |
Carcinogencity | 0.018 |
EI | 0.907 |
Respiratory | 0.54 |
NR-Aromatase | 0.028 |
Antiviral | Yes |
Prediction | 0.6734 |