Chemoinformaics analysis of 4- naphthoquinone
Molecular Weight | 1306.35 | nRot | 12 |
Heavy Atom Molecular Weight | 1221.68 | nRig | 18 |
Exact Molecular Weight | 1304.46 | nRing | 10 |
Solubility: LogS | -6.747 | nHRing | 2 |
Solubility: LogP | 6.638 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 168 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 84 | No. of Aromatic Carbocycles | 6 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 84 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 74 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 46 |
No. of Oxygen atom | 4 | No. of Arom Bond | 46 |
nHA | 8 | APOL | 196.799 |
nHD | 0 | BPOL | 100.841 |
QED | 0.309 |
Synth | 2.93 |
Natural Product Likeliness | -0.231 |
NR-PPAR-gamma | 0.041 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.414 |
HIA | 0.583 |
CACO-2 | -4.973 |
MDCK | 0.0000141 |
BBB | 0.646 |
PPB | 0.986936 |
VDSS | 2.526 |
FU | 0.0309638 |
CYP1A2-inh | 0.572 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.917 |
CYP2c19-sub | 0.983 |
CYP2c9-inh | 0.975 |
CYP2c9-sub | 0.462 |
CYP2d6-inh | 0.926 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.798 |
CYP3a4-sub | 0.959 |
CL | 1.72 |
T12 | 0.198 |
hERG | 0.612 |
Ames | 0.096 |
ROA | 0.541 |
SkinSen | 0.049 |
Carcinogencity | 0.093 |
EI | 0.009 |
Respiratory | 0.061 |
NR-Aromatase | 0.739 |
Antiviral | Yes |
Prediction | 0.705061 |