Chemoinformaics analysis of (+)-(E)-CAFFEOYL-L-MALIC-ACID
Molecular Weight | 296.231 | nRot | 6 |
Heavy Atom Molecular Weight | 284.135 | nRig | 10 |
Exact Molecular Weight | 296.053 | nRing | 1 |
Solubility: LogS | -1.214 | nHRing | 0 |
Solubility: LogP | 0.878 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 36.1275 |
nHD | 4 | BPOL | 16.3785 |
QED | 0.339 |
Synth | 2.853 |
Natural Product Likeliness | 1.378 |
NR-PPAR-gamma | 0.782 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.013 |
HIA | 0.169 |
CACO-2 | -6.132 |
MDCK | 0.0000653 |
BBB | 0.142 |
PPB | 0.880778 |
VDSS | 0.284 |
FU | 0.088833 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.054 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.043 |
CYP2c9-sub | 0.891 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.006 |
CL | 8.791 |
T12 | 0.953 |
hERG | 0.006 |
Ames | 0.008 |
ROA | 0.153 |
SkinSen | 0.553 |
Carcinogencity | 0.312 |
EI | 0.375 |
Respiratory | 0.117 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.818351 |