Chemoinformaics analysis of Quinones
Molecular Weight | 108.096 | nRot | 0 |
Heavy Atom Molecular Weight | 104.064 | nRig | 8 |
Exact Molecular Weight | 108.021 | nRing | 1 |
Solubility: LogS | -1.184 | nHRing | 0 |
Solubility: LogP | 0.281 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 14.2912 |
nHD | 0 | BPOL | 5.74883 |
QED | 0.417 |
Synth | 2.355 |
Natural Product Likeliness | 0.585 |
NR-PPAR-gamma | 0.171 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.482 |
MDCK | 0.0000219 |
BBB | 0.98 |
PPB | 0.881964 |
VDSS | 1.556 |
FU | 0.0696506 |
CYP1A2-inh | 0.28 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.383 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.268 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.211 |
CL | 4.034 |
T12 | 0.931 |
hERG | 0.004 |
Ames | 0.131 |
ROA | 0.903 |
SkinSen | 0.956 |
Carcinogencity | 0.775 |
EI | 0.983 |
Respiratory | 0.98 |
NR-Aromatase | 0.649 |
Antiviral | No |
Prediction | 0.921361 |