Chemoinformaics analysis of Di-E-caffeoyl-meso-tartaric acid
Molecular Weight | 474.374 | nRot | 9 |
Heavy Atom Molecular Weight | 456.23 | nRig | 18 |
Exact Molecular Weight | 474.08 | nRing | 2 |
Solubility: LogS | -3.503 | nHRing | 0 |
Solubility: LogP | 1.672 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 58.3663 |
nHD | 6 | BPOL | 25.0017 |
QED | 0.172 |
Synth | 3.514 |
Natural Product Likeliness | 0.705 |
NR-PPAR-gamma | 0.851 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.59 |
CACO-2 | -6.45 |
MDCK | 0.0000107 |
BBB | 0.074 |
PPB | 0.988276 |
VDSS | 0.296 |
FU | 0.0165457 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.01 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.029 |
CYP2c9-inh | 0.402 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.122 |
CYP3a4-inh | 0.066 |
CYP3a4-sub | 0.007 |
CL | 4.971 |
T12 | 0.974 |
hERG | 0.01 |
Ames | 0.004 |
ROA | 0.099 |
SkinSen | 0.906 |
Carcinogencity | 0.127 |
EI | 0.351 |
Respiratory | 0.019 |
NR-Aromatase | 0.106 |
Antiviral | Yes |
Prediction | 0.741912 |