Chemoinformaics analysis of Coronaric acid
Molecular Weight | 296.451 | nRot | 14 |
Heavy Atom Molecular Weight | 264.195 | nRig | 6 |
Exact Molecular Weight | 296.235 | nRing | 1 |
Solubility: LogS | -1.064 | nHRing | 1 |
Solubility: LogP | 1.876 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 53.8034 |
nHD | 1 | BPOL | 34.7066 |
QED | 0.597 |
Synth | 1.289 |
Natural Product Likeliness | -1.235 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.004 |
CACO-2 | -4.477 |
MDCK | 0.0000265 |
BBB | 0.982 |
PPB | 0.171194 |
VDSS | 4.04 |
FU | 0.712198 |
CYP1A2-inh | 0.279 |
CYP1A2-sub | 0.783 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.918 |
CYP2d6-sub | 0.91 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.488 |
CL | 13.8 |
T12 | 0.67 |
hERG | 0.106 |
Ames | 0.012 |
ROA | 0.915 |
SkinSen | 0.793 |
Carcinogencity | 0.119 |
EI | 0.652 |
Respiratory | 0.972 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.572473 |