Chemoinformaics analysis of MELIOTANNIC-ACID
Molecular Weight | 330.424 | nRot | 7 |
Heavy Atom Molecular Weight | 304.216 | nRig | 12 |
Exact Molecular Weight | 330.183 | nRing | 2 |
Solubility: LogS | -4.676 | nHRing | 0 |
Solubility: LogP | 3.998 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 53.9446 |
nHD | 2 | BPOL | 29.5554 |
QED | 0.8 |
Synth | 2.864 |
Natural Product Likeliness | 0.573 |
NR-PPAR-gamma | 0.063 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.414 |
Pgp-sub | 0.238 |
HIA | 0.004 |
CACO-2 | -4.713 |
MDCK | 0.0000164 |
BBB | 0.062 |
PPB | 0.98814 |
VDSS | 1.108 |
FU | 0.0079932 |
CYP1A2-inh | 0.753 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.924 |
CYP2c19-sub | 0.801 |
CYP2c9-inh | 0.886 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.875 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.721 |
CYP3a4-sub | 0.827 |
CL | 15.138 |
T12 | 0.82 |
hERG | 0.074 |
Ames | 0.072 |
ROA | 0.055 |
SkinSen | 0.92 |
Carcinogencity | 0.14 |
EI | 0.871 |
Respiratory | 0.478 |
NR-Aromatase | 0.626 |
Antiviral | No |
Prediction | 0.75894 |