Chemoinformaics analysis of Unii-N0027B7esk
Molecular Weight | 304.342 | nRot | 1 |
Heavy Atom Molecular Weight | 284.182 | nRig | 17 |
Exact Molecular Weight | 304.131 | nRing | 3 |
Solubility: LogS | -2.608 | nHRing | 1 |
Solubility: LogP | 2.095 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 45.7359 |
nHD | 0 | BPOL | 26.1401 |
QED | 0.793 |
Synth | 4.735 |
Natural Product Likeliness | 1.094 |
NR-PPAR-gamma | 0.05 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.187 |
HIA | 0.008 |
CACO-2 | -4.739 |
MDCK | 0.0000139 |
BBB | 0.418 |
PPB | 0.900856 |
VDSS | 0.945 |
FU | 0.174646 |
CYP1A2-inh | 0.226 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.757 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.213 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.062 |
CYP3a4-sub | 0.415 |
CL | 13.96 |
T12 | 0.71 |
hERG | 0 |
Ames | 0.008 |
ROA | 0.94 |
SkinSen | 0.876 |
Carcinogencity | 0.629 |
EI | 0.676 |
Respiratory | 0.877 |
NR-Aromatase | 0.05 |
Antiviral | Yes |
Prediction | 0.772746 |