Chemoinformaics analysis of AC1O0JE3
Molecular Weight | 617.853 | nRot | 22 |
Heavy Atom Molecular Weight | 566.445 | nRig | 16 |
Exact Molecular Weight | 617.35 | nRing | 2 |
Solubility: LogS | -4.067 | nHRing | 0 |
Solubility: LogP | 8.035 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 51 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 33 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 100.128 |
nHD | 2 | BPOL | 64.4396 |
QED | 0.061 |
Synth | 2.753 |
Natural Product Likeliness | -0.497 |
NR-PPAR-gamma | 0.674 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.743 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -5.027 |
MDCK | 0.000022 |
BBB | 0.007 |
PPB | 0.999674 |
VDSS | 0.3 |
FU | 0.00665083 |
CYP1A2-inh | 0.216 |
CYP1A2-sub | 0.474 |
CYP2c19-inh | 0.82 |
CYP2c19-sub | 0.126 |
CYP2c9-inh | 0.834 |
CYP2c9-sub | 0.97 |
CYP2d6-inh | 0.864 |
CYP2d6-sub | 0.063 |
CYP3a4-inh | 0.416 |
CYP3a4-sub | 0.605 |
CL | 2.082 |
T12 | 0.13 |
hERG | 0.814 |
Ames | 0.003 |
ROA | 0.068 |
SkinSen | 0.095 |
Carcinogencity | 0.044 |
EI | 0.012 |
Respiratory | 0.529 |
NR-Aromatase | 0.076 |
Antiviral | Yes |
Prediction | 0.74379 |