Chemoinformaics analysis of Strophanthobiose
Molecular Weight | 324.326 | nRot | 8 |
Heavy Atom Molecular Weight | 300.134 | nRig | 7 |
Exact Molecular Weight | 324.142 | nRing | 1 |
Solubility: LogS | -0.184 | nHRing | 1 |
Solubility: LogP | -1.728 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 44.931 |
nHD | 5 | BPOL | 30.153 |
QED | 0.298 |
Synth | 4.57 |
Natural Product Likeliness | 2.306 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.107 |
Pgp-sub | 0.977 |
HIA | 0.953 |
CACO-2 | -5.54 |
MDCK | 0.000118318 |
BBB | 0.229 |
PPB | 0.221476 |
VDSS | 0.33 |
FU | 0.818982 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.179 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.022 |
CL | 1.502 |
T12 | 0.791 |
hERG | 0.265 |
Ames | 0.14 |
ROA | 0.017 |
SkinSen | 0.719 |
Carcinogencity | 0.023 |
EI | 0.238 |
Respiratory | 0.268 |
NR-Aromatase | 0.125 |
Antiviral | Yes |
Prediction | 0.766862 |