Chemoinformaics analysis of 2-(1,3-BENZODIOXOL-5-YL)-1-METHYLQUINOLIN-4-ONE
Molecular Weight | 279.295 | nRot | 1 |
Heavy Atom Molecular Weight | 266.191 | nRig | 0 |
Exact Molecular Weight | 279.09 | nRing | 4 |
Solubility: LogS | -4.166 | nHRing | 2 |
Solubility: LogP | 4.228 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 40.5643 |
nHD | 0 | BPOL | 19.0917 |
QED | 0.476 |
Synth | 1.261 |
Natural Product Likeliness | 0.349 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.003 |
CACO-2 | -4.239 |
MDCK | 0.0000174 |
BBB | 0.982 |
PPB | 0.934941 |
VDSS | 2.476 |
FU | 0.0866487 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.774 |
CYP2c19-inh | 0.491 |
CYP2c19-sub | 0.783 |
CYP2c9-inh | 0.341 |
CYP2c9-sub | 0.862 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.135 |
CL | 7.372 |
T12 | 0.427 |
hERG | 0.053 |
Ames | 0.008 |
ROA | 0.1 |
SkinSen | 0.582 |
Carcinogencity | 0.082 |
EI | 0.984 |
Respiratory | 0.51 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.826958 |