Chemoinformaics analysis of Unii-kki91P85GE
Molecular Weight | 358.39 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 26 |
Exact Molecular Weight | 358.142 | nRing | 6 |
Solubility: LogS | -4.179 | nHRing | 4 |
Solubility: LogP | 2.796 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 52.8814 |
nHD | 1 | BPOL | 29.0146 |
QED | 0.613 |
Synth | 5.6 |
Natural Product Likeliness | 3.259 |
NR-PPAR-gamma | 0.736 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.803 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -5.03 |
MDCK | 0.0000227 |
BBB | 0.87 |
PPB | 0.806873 |
VDSS | 1.915 |
FU | 0.233417 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.746 |
CYP2c19-inh | 0.384 |
CYP2c19-sub | 0.411 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.027 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.95 |
CYP3a4-sub | 0.338 |
CL | 12.968 |
T12 | 0.043 |
hERG | 0.041 |
Ames | 0.018 |
ROA | 0.989 |
SkinSen | 0.106 |
Carcinogencity | 0.876 |
EI | 0.04 |
Respiratory | 0.973 |
NR-Aromatase | 0.863 |
Antiviral | No |
Prediction | 0.601073 |