Chemoinformaics analysis of Annomuricin A
Molecular Weight | 612.889 | nRot | 26 |
Heavy Atom Molecular Weight | 548.377 | nRig | 10 |
Exact Molecular Weight | 612.46 | nRing | 2 |
Solubility: LogS | -3.961 | nHRing | 2 |
Solubility: LogP | 6.445 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 107.541 |
nHD | 5 | BPOL | 68.5452 |
QED | 0.064 |
Synth | 4.685 |
Natural Product Likeliness | 1.162 |
NR-PPAR-gamma | 0.975 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.022 |
Pgp-sub | 0.042 |
HIA | 0.57 |
CACO-2 | -5.393 |
MDCK | 0.0000147 |
BBB | 0.012 |
PPB | 0.959806 |
VDSS | 1.101 |
FU | 0.0253919 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.397 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.969 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.014 |
CL | 9.764 |
T12 | 0.118 |
hERG | 0.021 |
Ames | 0.041 |
ROA | 0.075 |
SkinSen | 0.951 |
Carcinogencity | 0.014 |
EI | 0.009 |
Respiratory | 0.154 |
NR-Aromatase | 0.931 |
Antiviral | No |
Prediction | 0.662898 |