Chemoinformaics analysis of THESPONE
Molecular Weight | 240.258 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 240.079 | nRing | 3 |
Solubility: LogS | -5.89 | nHRing | 1 |
Solubility: LogP | 3.698 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 9 |
No. of Oxygen atom | 3 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 35.4575 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.664 |
Synth | 3.047 |
Natural Product Likeliness | 1.737 |
NR-PPAR-gamma | 0.726 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.944 |
MDCK | 0.0000194 |
BBB | 0.026 |
PPB | 0.978214 |
VDSS | 1.002 |
FU | 0.0189178 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.891 |
CYP2c19-inh | 0.812 |
CYP2c19-sub | 0.128 |
CYP2c9-inh | 0.796 |
CYP2c9-sub | 0.483 |
CYP2d6-inh | 0.828 |
CYP2d6-sub | 0.538 |
CYP3a4-inh | 0.693 |
CYP3a4-sub | 0.151 |
CL | 7.243 |
T12 | 0.166 |
hERG | 0.028 |
Ames | 0.898 |
ROA | 0.894 |
SkinSen | 0.799 |
Carcinogencity | 0.926 |
EI | 0.983 |
Respiratory | 0.845 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.709233 |