Chemoinformaics analysis of 1-METHYLQUINAZOLINE-2,4-DIONE
Molecular Weight | 176.175 | nRot | 0 |
Heavy Atom Molecular Weight | 168.111 | nRig | 1 |
Exact Molecular Weight | 176.059 | nRing | 2 |
Solubility: LogS | -1.985 | nHRing | 1 |
Solubility: LogP | 2.362 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 24.1683 |
nHD | 1 | BPOL | 12.0417 |
QED | 0.52 |
Synth | 1.65 |
Natural Product Likeliness | 0.804 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.004 |
HIA | 0.005 |
CACO-2 | -4.365 |
MDCK | 0.0000221 |
BBB | 0.998 |
PPB | 0.818326 |
VDSS | 0.695 |
FU | 0.259306 |
CYP1A2-inh | 0.861 |
CYP1A2-sub | 0.899 |
CYP2c19-inh | 0.35 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.186 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.576 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.153 |
CL | 7.481 |
T12 | 0.789 |
hERG | 0.053 |
Ames | 0.006 |
ROA | 0.042 |
SkinSen | 0.44 |
Carcinogencity | 0.114 |
EI | 0.978 |
Respiratory | 0.076 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.76571 |