Chemoinformaics analysis of Metoprolol acid
Molecular Weight | 267.325 | nRot | 8 |
Heavy Atom Molecular Weight | 246.157 | nRig | 7 |
Exact Molecular Weight | 267.147 | nRing | 1 |
Solubility: LogS | -1.163 | nHRing | 0 |
Solubility: LogP | 0.848 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 41.6907 |
nHD | 3 | BPOL | 24.2413 |
QED | 0.656 |
Synth | 2.364 |
Natural Product Likeliness | -0.367 |
NR-PPAR-gamma | 0.168 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.034 |
CACO-2 | -5.378 |
MDCK | 0.0000218 |
BBB | 0.151 |
PPB | 0.220577 |
VDSS | 0.545 |
FU | 0.723734 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.069 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.831 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.809 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.722 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.381 |
CL | 12.747 |
T12 | 0.805 |
hERG | 0.091 |
Ames | 0.018 |
ROA | 0.052 |
SkinSen | 0.158 |
Carcinogencity | 0.074 |
EI | 0.01 |
Respiratory | 0.087 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.830658 |