Chemoinformaics analysis of ELLAGIC-ACID
Molecular Weight | 302.194 | nRot | 0 |
Heavy Atom Molecular Weight | 296.146 | nRig | 21 |
Exact Molecular Weight | 302.006 | nRing | 4 |
Solubility: LogS | -4.666 | nHRing | 2 |
Solubility: LogP | 1.117 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | 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 | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 19 |
nHA | 8 | APOL | 33.7968 |
nHD | 4 | BPOL | 11.2272 |
QED | 0.356 |
Synth | 3.683 |
Natural Product Likeliness | 0.59 |
NR-PPAR-gamma | 0.786 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.006 |
HIA | 0.198 |
CACO-2 | -5.312 |
MDCK | 0.0000111 |
BBB | 0.011 |
PPB | 0.782279 |
VDSS | 0.83 |
FU | 0.239642 |
CYP1A2-inh | 0.788 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.233 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.011 |
CL | 2.346 |
T12 | 0.863 |
hERG | 0 |
Ames | 0.38 |
ROA | 0.45 |
SkinSen | 0.716 |
Carcinogencity | 0.314 |
EI | 0.725 |
Respiratory | 0.067 |
NR-Aromatase | 0.795 |
Antiviral | Yes |
Prediction | 0.661434 |