Chemoinformaics analysis of Etamiphylline
Molecular Weight | 279.344 | nRot | 5 |
Heavy Atom Molecular Weight | 258.176 | nRig | 12 |
Exact Molecular Weight | 279.17 | nRing | 2 |
Solubility: LogS | -0.193 | nHRing | 2 |
Solubility: LogP | 0.642 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 7 | APOL | 42.8167 |
nHD | 0 | BPOL | 30.7833 |
QED | 0.759 |
Synth | 2.411 |
Natural Product Likeliness | -1.598 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.964 |
HIA | 0.024 |
CACO-2 | -4.779 |
MDCK | 0.0000122 |
BBB | 0.949 |
PPB | 0.512654 |
VDSS | 1.808 |
FU | 0.537251 |
CYP1A2-inh | 0.058 |
CYP1A2-sub | 0.84 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.481 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.376 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.338 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.757 |
CL | 2.425 |
T12 | 0.784 |
hERG | 0.054 |
Ames | 0.477 |
ROA | 0.187 |
SkinSen | 0.037 |
Carcinogencity | 0.093 |
EI | 0.028 |
Respiratory | 0.566 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.710416 |