Chemoinformaics analysis of Asperphenamate
Molecular Weight | 506.602 | nRot | 11 |
Heavy Atom Molecular Weight | 476.362 | nRig | 27 |
Exact Molecular Weight | 506.221 | nRing | 4 |
Solubility: LogS | -4.458 | nHRing | 0 |
Solubility: LogP | 4.385 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 4 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 4 | No. of Arom Bond | 24 |
nHA | 4 | APOL | 78.8518 |
nHD | 2 | BPOL | 35.5762 |
QED | 0.291 |
Synth | 2.756 |
Natural Product Likeliness | -0.142 |
NR-PPAR-gamma | 0.863 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.947 |
Pgp-sub | 0.026 |
HIA | 0.546 |
CACO-2 | -5.004 |
MDCK | 0.000161249 |
BBB | 0.159 |
PPB | 0.996495 |
VDSS | 0.643 |
FU | 0.0105609 |
CYP1A2-inh | 0.308 |
CYP1A2-sub | 0.035 |
CYP2c19-inh | 0.858 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.963 |
CYP2c9-sub | 0.449 |
CYP2d6-inh | 0.16 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.942 |
CYP3a4-sub | 0.476 |
CL | 2.468 |
T12 | 0.276 |
hERG | 0.868 |
Ames | 0.208 |
ROA | 0.012 |
SkinSen | 0.417 |
Carcinogencity | 0.526 |
EI | 0.009 |
Respiratory | 0.012 |
NR-Aromatase | 0.094 |
Antiviral | Yes |
Prediction | 0.681636 |