Chemoinformaics analysis of Mooniine B
Molecular Weight | 600.756 | nRot | 7 |
Heavy Atom Molecular Weight | 556.404 | nRig | 37 |
Exact Molecular Weight | 600.32 | nRing | 7 |
Solubility: LogS | -4.075 | nHRing | 4 |
Solubility: LogP | 3.897 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 36 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 96.4709 |
nHD | 0 | BPOL | 55.3731 |
QED | 0.335 |
Synth | 5.843 |
Natural Product Likeliness | 0.965 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.428 |
HIA | 0.02 |
CACO-2 | -5.058 |
MDCK | 0.000112753 |
BBB | 0.053 |
PPB | 0.844845 |
VDSS | 1.833 |
FU | 0.0742642 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.059 |
CYP2c9-sub | 0.075 |
CYP2d6-inh | 0.973 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.685 |
CYP3a4-sub | 0.924 |
CL | 3.507 |
T12 | 0.004 |
hERG | 0.501 |
Ames | 0.011 |
ROA | 0.49 |
SkinSen | 0.957 |
Carcinogencity | 0.177 |
EI | 0.007 |
Respiratory | 0.74 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.865124 |