Chemoinformaics analysis of 3-O-P-COUMAROYL-QUINIC-ACID
Molecular Weight | 650.853 | nRot | 4 |
Heavy Atom Molecular Weight | 596.421 | nRig | 35 |
Exact Molecular Weight | 650.382 | nRing | 6 |
Solubility: LogS | -3.58 | nHRing | 0 |
Solubility: LogP | 5.548 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 101 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 47 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 39 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 107.553 |
nHD | 5 | BPOL | 57.6452 |
QED | 0.103 |
Synth | 5.265 |
Natural Product Likeliness | 2.928 |
NR-PPAR-gamma | 0.973 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.051 |
Pgp-sub | 0.014 |
HIA | 0.472 |
CACO-2 | -5.46 |
MDCK | 0.0000182 |
BBB | 0.512 |
PPB | 0.995606 |
VDSS | 0.649 |
FU | 0.0219058 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.381 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.493 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.887 |
CYP2d6-inh | 0.08 |
CYP2d6-sub | 0.226 |
CYP3a4-inh | 0.105 |
CYP3a4-sub | 0.26 |
CL | 5.487 |
T12 | 0.074 |
hERG | 0.003 |
Ames | 0.031 |
ROA | 0.156 |
SkinSen | 0.024 |
Carcinogencity | 0.034 |
EI | 0.293 |
Respiratory | 0.973 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.856311 |