Chemoinformaics analysis of AGAROTETROL
Molecular Weight | 318.325 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 318.11 | nRing | 3 |
Solubility: LogS | -2.557 | nHRing | 1 |
Solubility: LogP | -0.082 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 45.2043 |
nHD | 4 | BPOL | 20.6617 |
QED | 0.644 |
Synth | 3.806 |
Natural Product Likeliness | 1.45 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.041 |
HIA | 0.816 |
CACO-2 | -5.221 |
MDCK | 0.0000345 |
BBB | 0.811 |
PPB | 0.85781 |
VDSS | 0.996 |
FU | 0.196184 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.389 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.275 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.124 |
CL | 0.74 |
T12 | 0.352 |
hERG | 0.028 |
Ames | 0.197 |
ROA | 0.455 |
SkinSen | 0.045 |
Carcinogencity | 0.029 |
EI | 0.009 |
Respiratory | 0.03 |
NR-Aromatase | 0.605 |
Antiviral | Yes |
Prediction | 0.797541 |