Chemoinformaics analysis of O-Acetylquinovic acid
Molecular Weight | 528.73 | nRot | 3 |
Heavy Atom Molecular Weight | 480.346 | nRig | 29 |
Exact Molecular Weight | 528.345 | nRing | 5 |
Solubility: LogS | -4.142 | nHRing | 0 |
Solubility: LogP | 5.435 | No. of Aliphatic Rings | 5 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 90.2581 |
nHD | 2 | BPOL | 52.4939 |
QED | 0.311 |
Synth | 4.901 |
Natural Product Likeliness | 2.919 |
NR-PPAR-gamma | 0.5 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.637 |
MDCK | 0.0000143 |
BBB | 0.093 |
PPB | 0.95359 |
VDSS | 0.511 |
FU | 0.0302772 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.19 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.825 |
CYP2c9-inh | 0.142 |
CYP2c9-sub | 0.868 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.116 |
CYP3a4-sub | 0.249 |
CL | 1.537 |
T12 | 0.111 |
hERG | 0.001 |
Ames | 0.007 |
ROA | 0.108 |
SkinSen | 0.026 |
Carcinogencity | 0.051 |
EI | 0.671 |
Respiratory | 0.971 |
NR-Aromatase | 0.341 |
Antiviral | Yes |
Prediction | 0.744416 |