Chemoinformaics analysis of POTASSIUM;[(E)-1-[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]SULFANYLBUT-3-ENYLIDENEAMINO] SULFATE
Molecular Weight | 397.468 | nRot | 6 |
Heavy Atom Molecular Weight | 381.34 | nRig | 10 |
Exact Molecular Weight | 396.99 | nRing | 1 |
Solubility: LogS | -0.839 | nHRing | 1 |
Solubility: LogP | -0.82 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 84.5467 |
nHD | 4 | BPOL | 29.5073 |
QED | 0.103 |
Synth | 4.878 |
Natural Product Likeliness | 0.88 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.002 |
HIA | 0.799 |
CACO-2 | -5.512 |
MDCK | 0.0000149 |
BBB | 0.135 |
PPB | 0.747501 |
VDSS | 0.455 |
FU | 0.225461 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.007 |
CL | 0.99 |
T12 | 0.513 |
hERG | 0.001 |
Ames | 0.151 |
ROA | 0.409 |
SkinSen | 0.141 |
Carcinogencity | 0.22 |
EI | 0.009 |
Respiratory | 0.893 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.610458 |