Chemoinformaics analysis of 3,5-Di-o-cafeoylquinic acid (3,5-diCQA)
Molecular Weight | 516.455 | nRot | 7 |
Heavy Atom Molecular Weight | 492.263 | nRig | 23 |
Exact Molecular Weight | 516.127 | nRing | 3 |
Solubility: LogS | -2.262 | nHRing | 0 |
Solubility: LogP | 1.599 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 67.377 |
nHD | 7 | BPOL | 30.153 |
QED | 0.156 |
Synth | 3.829 |
Natural Product Likeliness | 1.349 |
NR-PPAR-gamma | 0.872 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.517 |
HIA | 0.897 |
CACO-2 | -6.177 |
MDCK | 0.0000123 |
BBB | 0.083 |
PPB | 0.975675 |
VDSS | 0.344 |
FU | 0.0205645 |
CYP1A2-inh | 0.116 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.08 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.306 |
CYP2c9-sub | 0.211 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.132 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.108 |
CL | 3.9 |
T12 | 0.946 |
hERG | 0.023 |
Ames | 0.03 |
ROA | 0.113 |
SkinSen | 0.919 |
Carcinogencity | 0.176 |
EI | 0.097 |
Respiratory | 0.035 |
NR-Aromatase | 0.343 |
Antiviral | Yes |
Prediction | 0.776262 |