Chemoinformaics analysis of 3-O-METHYLELLAGIC ACID
Molecular Weight | 316.221 | nRot | 1 |
Heavy Atom Molecular Weight | 308.157 | nRig | 21 |
Exact Molecular Weight | 316.022 | nRing | 4 |
Solubility: LogS | -4.307 | nHRing | 2 |
Solubility: LogP | 1.172 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 19 |
nHA | 8 | APOL | 36.8003 |
nHD | 3 | BPOL | 14.9697 |
QED | 0.274 |
Synth | 2.951 |
Natural Product Likeliness | 1.495 |
NR-PPAR-gamma | 0.854 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.031 |
Pgp-sub | 0.03 |
HIA | 0.4 |
CACO-2 | -5.196 |
MDCK | 0.0000185 |
BBB | 0.014 |
PPB | 0.812493 |
VDSS | 0.763 |
FU | 0.263846 |
CYP1A2-inh | 0.923 |
CYP1A2-sub | 0.781 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.468 |
CYP2c9-sub | 0.741 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.03 |
CL | 2.46 |
T12 | 0.833 |
hERG | 0.007 |
Ames | 0.208 |
ROA | 0.105 |
SkinSen | 0.816 |
Carcinogencity | 0.047 |
EI | 0.866 |
Respiratory | 0.072 |
NR-Aromatase | 0.796 |
Antiviral | Yes |
Prediction | 0.658419 |