Chemoinformaics analysis of P-COUMARYL-QUINIC-ACID
Molecular Weight | 544.415 | nRot | 7 |
Heavy Atom Molecular Weight | 516.191 | nRig | 21 |
Exact Molecular Weight | 544.128 | nRing | 3 |
Solubility: LogS | 0.235 | nHRing | 2 |
Solubility: LogP | -4.178 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 0 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 18 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 64.8362 |
nHD | 11 | BPOL | 37.6378 |
QED | 0.142 |
Synth | 5.141 |
Natural Product Likeliness | 1.523 |
NR-PPAR-gamma | 0.082 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.895 |
HIA | 0.999 |
CACO-2 | -6.981 |
MDCK | 0.000552901 |
BBB | 0.351 |
PPB | 0.153677 |
VDSS | 0.373 |
FU | 0.48381 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.024 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.498 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | 1.219 |
T12 | 0.776 |
hERG | 0.009 |
Ames | 0.015 |
ROA | 0.374 |
SkinSen | 0.004 |
Carcinogencity | 0.001 |
EI | 0.004 |
Respiratory | 0.015 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.763721 |