Chemoinformaics analysis of Unii-72U0C7paav
Molecular Weight | 606.675 | nRot | 3 |
Heavy Atom Molecular Weight | 572.403 | nRig | 46 |
Exact Molecular Weight | 606.237 | nRing | 10 |
Solubility: LogS | -4.5 | nHRing | 5 |
Solubility: LogP | 4.213 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 90.605 |
nHD | 1 | BPOL | 47.077 |
QED | 0.484 |
Synth | 6.552 |
Natural Product Likeliness | 1.197 |
NR-PPAR-gamma | 0.096 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.834 |
Pgp-sub | 0.63 |
HIA | 0.022 |
CACO-2 | -5.359 |
MDCK | 0.0000307 |
BBB | 0.692 |
PPB | 0.931918 |
VDSS | 1.733 |
FU | 0.10338 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.854 |
CYP2c19-inh | 0.103 |
CYP2c19-sub | 0.945 |
CYP2c9-inh | 0.219 |
CYP2c9-sub | 0.762 |
CYP2d6-inh | 0.133 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.774 |
CYP3a4-sub | 0.951 |
CL | 6.498 |
T12 | 0.1 |
hERG | 0.539 |
Ames | 0.058 |
ROA | 0.998 |
SkinSen | 0.914 |
Carcinogencity | 0.808 |
EI | 0.013 |
Respiratory | 0.984 |
NR-Aromatase | 0.956 |
Antiviral | Yes |
Prediction | 0.915672 |