Chemoinformaics analysis of PLASTOQUINONE A
Molecular Weight | 749.221 | nRot | 26 |
Heavy Atom Molecular Weight | 668.581 | nRig | 16 |
Exact Molecular Weight | 748.616 | nRing | 1 |
Solubility: LogS | -5.642 | nHRing | 0 |
Solubility: LogP | 17.497 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 135 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 53 | 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 | 143.457 |
nHD | 0 | BPOL | 81.9926 |
QED | 0.059 |
Synth | 3.914 |
Natural Product Likeliness | 0.991 |
NR-PPAR-gamma | 0.23 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.987 |
Pgp-sub | 0.325 |
HIA | 0.014 |
CACO-2 | -5.195 |
MDCK | 0.00000862 |
BBB | 0.003 |
PPB | 1.01272 |
VDSS | 17.812 |
FU | 0.0261748 |
CYP1A2-inh | 0.086 |
CYP1A2-sub | 0.097 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.158 |
CYP2c9-sub | 0.996 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.22 |
CYP3a4-inh | 0.361 |
CYP3a4-sub | 0.105 |
CL | 9.306 |
T12 | 0.001 |
hERG | 0.822 |
Ames | 0.001 |
ROA | 0.001 |
SkinSen | 0.994 |
Carcinogencity | 0.371 |
EI | 0.024 |
Respiratory | 0.001 |
NR-Aromatase | 0.377 |
Antiviral | Yes |
Prediction | 0.633044 |