Chemoinformaics analysis of 3,4,5-TRI-O-CAFFEOYLQUINIC-ACID
Molecular Weight | 678.599 | nRot | 10 |
Heavy Atom Molecular Weight | 648.359 | nRig | 31 |
Exact Molecular Weight | 678.158 | nRing | 4 |
Solubility: LogS | -3.087 | nHRing | 0 |
Solubility: LogP | 3.081 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 3 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 15 | No. of Arom Bond | 18 |
nHA | 14 | APOL | 88.8138 |
nHD | 8 | BPOL | 38.7762 |
QED | 0.066 |
Synth | 4.073 |
Natural Product Likeliness | 1.05 |
NR-PPAR-gamma | 0.929 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.295 |
HIA | 0.942 |
CACO-2 | -6.321 |
MDCK | 0.000014 |
BBB | 0.018 |
PPB | 0.989109 |
VDSS | 0.376 |
FU | 0.0123957 |
CYP1A2-inh | 0.198 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.204 |
CYP2c19-sub | 0.04 |
CYP2c9-inh | 0.443 |
CYP2c9-sub | 0.153 |
CYP2d6-inh | 0.128 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.053 |
CYP3a4-sub | 0.128 |
CL | 5.172 |
T12 | 0.961 |
hERG | 0.071 |
Ames | 0.037 |
ROA | 0.113 |
SkinSen | 0.965 |
Carcinogencity | 0.204 |
EI | 0.543 |
Respiratory | 0.019 |
NR-Aromatase | 0.658 |
Antiviral | Yes |
Prediction | 0.853969 |