Chemoinformaics analysis of UNII-73899319HU
Molecular Weight | 540.521 | nRot | 7 |
Heavy Atom Molecular Weight | 512.297 | nRig | 27 |
Exact Molecular Weight | 540.163 | nRing | 4 |
Solubility: LogS | -3.65 | nHRing | 2 |
Solubility: LogP | 1.708 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 74.2522 |
nHD | 5 | BPOL | 35.9018 |
QED | 0.216 |
Synth | 4.31 |
Natural Product Likeliness | 1.978 |
NR-PPAR-gamma | 0.961 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.995 |
HIA | 0.777 |
CACO-2 | -5.969 |
MDCK | 0.00000829 |
BBB | 0.058 |
PPB | 0.931925 |
VDSS | 0.599 |
FU | 0.0411055 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.062 |
CYP2c19-inh | 0.058 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.304 |
CYP2c9-sub | 0.937 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.18 |
CL | 5.099 |
T12 | 0.745 |
hERG | 0.055 |
Ames | 0.52 |
ROA | 0.504 |
SkinSen | 0.13 |
Carcinogencity | 0.095 |
EI | 0.006 |
Respiratory | 0.026 |
NR-Aromatase | 0.939 |
Antiviral | Yes |
Prediction | 0.890894 |