Chemoinformaics analysis of 2-Methylchromone
Molecular Weight | 160.172 | nRot | 0 |
Heavy Atom Molecular Weight | 152.108 | nRig | 12 |
Exact Molecular Weight | 160.052 | nRing | 2 |
Solubility: LogS | -2.156 | nHRing | 1 |
Solubility: LogP | 2.158 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 23.6383 |
nHD | 0 | BPOL | 10.6297 |
QED | 0.59 |
Synth | 1.822 |
Natural Product Likeliness | 0.447 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.93 |
HIA | 0.004 |
CACO-2 | -4.594 |
MDCK | 0.0000211 |
BBB | 0.156 |
PPB | 0.846506 |
VDSS | 0.722 |
FU | 0.170557 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.738 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.85 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.418 |
CL | 3.566 |
T12 | 0.538 |
hERG | 0.056 |
Ames | 0.468 |
ROA | 0.232 |
SkinSen | 0.47 |
Carcinogencity | 0.883 |
EI | 0.989 |
Respiratory | 0.341 |
NR-Aromatase | 0.214 |
Antiviral | No |
Prediction | 0.771539 |