Chemoinformaics analysis of Unii-67V8EQ6Y2Q
Molecular Weight | 400.515 | nRot | 3 |
Heavy Atom Molecular Weight | 368.259 | nRig | 23 |
Exact Molecular Weight | 400.225 | nRing | 4 |
Solubility: LogS | -4.745 | nHRing | 1 |
Solubility: LogP | 3.801 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 65.4274 |
nHD | 2 | BPOL | 36.4426 |
QED | 0.757 |
Synth | 4.04 |
Natural Product Likeliness | 1.984 |
NR-PPAR-gamma | 0.054 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.985 |
Pgp-sub | 0.824 |
HIA | 0.004 |
CACO-2 | -4.748 |
MDCK | 0.0000218 |
BBB | 0.043 |
PPB | 0.952921 |
VDSS | 0.918 |
FU | 0.0565903 |
CYP1A2-inh | 0.241 |
CYP1A2-sub | 0.604 |
CYP2c19-inh | 0.249 |
CYP2c19-sub | 0.708 |
CYP2c9-inh | 0.269 |
CYP2c9-sub | 0.886 |
CYP2d6-inh | 0.533 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.2 |
CYP3a4-sub | 0.418 |
CL | 9.261 |
T12 | 0.137 |
hERG | 0.277 |
Ames | 0.014 |
ROA | 0.271 |
SkinSen | 0.272 |
Carcinogencity | 0.043 |
EI | 0.202 |
Respiratory | 0.962 |
NR-Aromatase | 0.507 |
Antiviral | Yes |
Prediction | 0.663847 |