Chemoinformaics analysis of Markhamioside F
Molecular Weight | 462.404 | nRot | 7 |
Heavy Atom Molecular Weight | 436.196 | nRig | 18 |
Exact Molecular Weight | 462.137 | nRing | 3 |
Solubility: LogS | -2.04 | nHRing | 2 |
Solubility: LogP | -0.716 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 59.4926 |
nHD | 7 | BPOL | 35.6314 |
QED | 0.2 |
Synth | 4.345 |
Natural Product Likeliness | 2.242 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.98 |
HIA | 0.97 |
CACO-2 | -6.519 |
MDCK | 0.000053 |
BBB | 0.29 |
PPB | 0.277799 |
VDSS | 0.339 |
FU | 0.483662 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.024 |
CL | 1.835 |
T12 | 0.868 |
hERG | 0.328 |
Ames | 0.117 |
ROA | 0.002 |
SkinSen | 0.068 |
Carcinogencity | 0.037 |
EI | 0.034 |
Respiratory | 0.01 |
NR-Aromatase | 0.467 |
Antiviral | Yes |
Prediction | 0.596276 |