Chemoinformaics analysis of 4,5,8-TRIHYDROXY-3-METHYLNAPHTHALENE-1,2-DIONE
Molecular Weight | 220.18 | nRot | 0 |
Heavy Atom Molecular Weight | 212.116 | nRig | 29 |
Exact Molecular Weight | 220.037 | nRing | 2 |
Solubility: LogS | -3.792 | nHRing | 0 |
Solubility: LogP | 3.802 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 27.7143 |
nHD | 3 | BPOL | 9.76166 |
QED | 0.37 |
Synth | 6.211 |
Natural Product Likeliness | 2.032 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.088 |
HIA | 0.016 |
CACO-2 | -5.029 |
MDCK | 0.0000217 |
BBB | 0.118 |
PPB | 0.940839 |
VDSS | 2.843 |
FU | 0.0492084 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.403 |
CYP2c9-inh | 0.352 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.622 |
CYP3a4-sub | 0.592 |
CL | 9.566 |
T12 | 0.033 |
hERG | 0.184 |
Ames | 0.031 |
ROA | 0.977 |
SkinSen | 0.065 |
Carcinogencity | 0.055 |
EI | 0.007 |
Respiratory | 0.971 |
NR-Aromatase | 0.774 |
Antiviral | No |
Prediction | 0.677469 |