Chemoinformaics analysis of MURRAYAZOLINE
Molecular Weight | 331.459 | nRot | 0 |
Heavy Atom Molecular Weight | 306.259 | nRig | 26 |
Exact Molecular Weight | 331.194 | nRing | 6 |
Solubility: LogS | -7.121 | nHRing | 3 |
Solubility: LogP | 6.506 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 1 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 56.9818 |
nHD | 0 | BPOL | 28.5262 |
QED | 0.501 |
Synth | 4.879 |
Natural Product Likeliness | 1.76 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.894 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.77 |
MDCK | 0.0000156 |
BBB | 0.25 |
PPB | 0.988888 |
VDSS | 3.01 |
FU | 0.0084181 |
CYP1A2-inh | 0.26 |
CYP1A2-sub | 0.941 |
CYP2c19-inh | 0.688 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.513 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.308 |
CYP2d6-sub | 0.613 |
CYP3a4-inh | 0.488 |
CYP3a4-sub | 0.902 |
CL | 5.927 |
T12 | 0.031 |
hERG | 0.135 |
Ames | 0.39 |
ROA | 0.683 |
SkinSen | 0.519 |
Carcinogencity | 0.903 |
EI | 0.028 |
Respiratory | 0.873 |
NR-Aromatase | 0.873 |
Antiviral | Yes |
Prediction | 0.691842 |