Chemoinformaics analysis of MURRAYACINE
Molecular Weight | 277.323 | nRot | 1 |
Heavy Atom Molecular Weight | 262.203 | nRig | 21 |
Exact Molecular Weight | 277.11 | nRing | 4 |
Solubility: LogS | -4.336 | nHRing | 2 |
Solubility: LogP | 4.886 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 42.7659 |
nHD | 1 | BPOL | 18.2221 |
QED | 0.673 |
Synth | 2.854 |
Natural Product Likeliness | 1.97 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -4.949 |
MDCK | 0.000019 |
BBB | 0.586 |
PPB | 0.972704 |
VDSS | 0.514 |
FU | 0.00847089 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.437 |
CYP2c19-inh | 0.876 |
CYP2c19-sub | 0.313 |
CYP2c9-inh | 0.763 |
CYP2c9-sub | 0.861 |
CYP2d6-inh | 0.902 |
CYP2d6-sub | 0.568 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.192 |
CL | 1.956 |
T12 | 0.203 |
hERG | 0.065 |
Ames | 0.755 |
ROA | 0.983 |
SkinSen | 0.657 |
Carcinogencity | 0.887 |
EI | 0.615 |
Respiratory | 0.977 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.640704 |