Chemoinformaics analysis of MURRAYAZOLIDINE
Molecular Weight | 331.459 | nRot | 1 |
Heavy Atom Molecular Weight | 306.259 | nRig | 25 |
Exact Molecular Weight | 331.194 | nRing | 5 |
Solubility: LogS | -6.746 | nHRing | 2 |
Solubility: LogP | 6.408 | No. of Aliphatic Rings | 2 |
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 | 1 |
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 | 1 | APOL | 56.9818 |
nHD | 1 | BPOL | 27.3862 |
QED | 0.524 |
Synth | 4.682 |
Natural Product Likeliness | 2.031 |
NR-PPAR-gamma | 0.084 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.986 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.888 |
MDCK | 0.0000123 |
BBB | 0.37 |
PPB | 0.985894 |
VDSS | 3.812 |
FU | 0.00938351 |
CYP1A2-inh | 0.79 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.659 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.403 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.746 |
CYP2d6-sub | 0.919 |
CYP3a4-inh | 0.66 |
CYP3a4-sub | 0.759 |
CL | 5.965 |
T12 | 0.046 |
hERG | 0.208 |
Ames | 0.276 |
ROA | 0.745 |
SkinSen | 0.302 |
Carcinogencity | 0.883 |
EI | 0.025 |
Respiratory | 0.952 |
NR-Aromatase | 0.835 |
Antiviral | Yes |
Prediction | 0.666319 |