Chemoinformaics analysis of 1-Methyl-2-undecylquinolin-4(1H)-one
Molecular Weight | 313.485 | nRot | 10 |
Heavy Atom Molecular Weight | 282.237 | nRig | 12 |
Exact Molecular Weight | 313.241 | nRing | 2 |
Solubility: LogS | -6.361 | nHRing | 1 |
Solubility: LogP | 6.694 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 57.6426 |
nHD | 0 | BPOL | 33.6774 |
QED | 0.522 |
Synth | 2.088 |
Natural Product Likeliness | 0.343 |
NR-PPAR-gamma | 0.165 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.9 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.696 |
MDCK | 0.0000115 |
BBB | 0.897 |
PPB | 0.976415 |
VDSS | 1.759 |
FU | 0.0078816 |
CYP1A2-inh | 0.534 |
CYP1A2-sub | 0.295 |
CYP2c19-inh | 0.59 |
CYP2c19-sub | 0.363 |
CYP2c9-inh | 0.243 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.371 |
CYP2d6-sub | 0.817 |
CYP3a4-inh | 0.367 |
CYP3a4-sub | 0.123 |
CL | 4.449 |
T12 | 0.072 |
hERG | 0.18 |
Ames | 0.734 |
ROA | 0.094 |
SkinSen | 0.947 |
Carcinogencity | 0.12 |
EI | 0.973 |
Respiratory | 0.565 |
NR-Aromatase | 0.096 |
Antiviral | Yes |
Prediction | 0.784088 |