Chemoinformaics analysis of CID 20055979
Molecular Weight | 348.392 | nRot | 3 |
Heavy Atom Molecular Weight | 320.168 | nRig | 15 |
Exact Molecular Weight | 348.178 | nRing | 4 |
Solubility: LogS | -1.143 | nHRing | 3 |
Solubility: LogP | -0.731 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 16 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 51.8062 |
nHD | 5 | BPOL | 33.2978 |
QED | 0.417 |
Synth | 5.376 |
Natural Product Likeliness | 2.898 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.267 |
HIA | 0.873 |
CACO-2 | -5.271 |
MDCK | 0.00050925 |
BBB | 0.238 |
PPB | 0.216901 |
VDSS | 0.563 |
FU | 0.673961 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.372 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.163 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.055 |
CL | 2.316 |
T12 | 0.439 |
hERG | 0.023 |
Ames | 0.363 |
ROA | 0.185 |
SkinSen | 0.035 |
Carcinogencity | 0.372 |
EI | 0.008 |
Respiratory | 0.694 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.923292 |