Chemoinformaics analysis of MURRAYACININE
Molecular Weight | 345.442 | nRot | 4 |
Heavy Atom Molecular Weight | 322.258 | nRig | 22 |
Exact Molecular Weight | 345.173 | nRing | 4 |
Solubility: LogS | -5.805 | nHRing | 2 |
Solubility: LogP | 6.42 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 56.4502 |
nHD | 1 | BPOL | 26.2478 |
QED | 0.462 |
Synth | 3.514 |
Natural Product Likeliness | 2.501 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.906 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -4.985 |
MDCK | 0.0000194 |
BBB | 0.116 |
PPB | 0.940362 |
VDSS | 2.667 |
FU | 0.0345867 |
CYP1A2-inh | 0.979 |
CYP1A2-sub | 0.178 |
CYP2c19-inh | 0.959 |
CYP2c19-sub | 0.37 |
CYP2c9-inh | 0.846 |
CYP2c9-sub | 0.82 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.911 |
CYP3a4-sub | 0.203 |
CL | 3.436 |
T12 | 0.087 |
hERG | 0.525 |
Ames | 0.51 |
ROA | 0.569 |
SkinSen | 0.91 |
Carcinogencity | 0.814 |
EI | 0.212 |
Respiratory | 0.977 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.69498 |