Chemoinformaics analysis of Unii-E09X2254A7
Molecular Weight | 413.646 | nRot | 1 |
Heavy Atom Molecular Weight | 370.302 | nRig | 29 |
Exact Molecular Weight | 413.329 | nRing | 6 |
Solubility: LogS | -4.828 | nHRing | 2 |
Solubility: LogP | 4.546 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 76.4661 |
nHD | 2 | BPOL | 44.8479 |
QED | 0.616 |
Synth | 5.041 |
Natural Product Likeliness | 2.571 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.096 |
Pgp-sub | 0.992 |
HIA | 0.033 |
CACO-2 | -4.778 |
MDCK | 0.00000526 |
BBB | 0.324 |
PPB | 0.875453 |
VDSS | 1.242 |
FU | 0.0390508 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.108 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.773 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.887 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.829 |
CYP3a4-sub | 0.596 |
CL | 11.009 |
T12 | 0.428 |
hERG | 0.295 |
Ames | 0.016 |
ROA | 0.004 |
SkinSen | 0.951 |
Carcinogencity | 0.576 |
EI | 0.104 |
Respiratory | 0.944 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.616731 |