Chemoinformaics analysis of Daturametelin F
Molecular Weight | 616.748 | nRot | 6 |
Heavy Atom Molecular Weight | 568.364 | nRig | 34 |
Exact Molecular Weight | 616.325 | nRing | 6 |
Solubility: LogS | -3.962 | nHRing | 2 |
Solubility: LogP | 1.422 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 34 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 96.8061 |
nHD | 5 | BPOL | 55.0979 |
QED | 0.279 |
Synth | 5.655 |
Natural Product Likeliness | 3.109 |
NR-PPAR-gamma | 0.166 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.912 |
Pgp-sub | 0.868 |
HIA | 0.96 |
CACO-2 | -5.155 |
MDCK | 0.000036 |
BBB | 0.093 |
PPB | 0.835503 |
VDSS | 0.546 |
FU | 0.0737179 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.17 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.197 |
CYP3a4-sub | 0.695 |
CL | 1.92 |
T12 | 0.307 |
hERG | 0.381 |
Ames | 0.028 |
ROA | 0.262 |
SkinSen | 0.032 |
Carcinogencity | 0.22 |
EI | 0.004 |
Respiratory | 0.755 |
NR-Aromatase | 0.698 |
Antiviral | Yes |
Prediction | 0.822385 |