Chemoinformaics analysis of Dtxsid90987199
Molecular Weight | 420.502 | nRot | 2 |
Heavy Atom Molecular Weight | 388.246 | nRig | 26 |
Exact Molecular Weight | 420.215 | nRing | 5 |
Solubility: LogS | -2.741 | nHRing | 1 |
Solubility: LogP | 0.412 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 65.3614 |
nHD | 4 | BPOL | 35.5746 |
QED | 0.461 |
Synth | 5.362 |
Natural Product Likeliness | 2.597 |
NR-PPAR-gamma | 0.792 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.247 |
CACO-2 | -6.243 |
MDCK | 0.0000257 |
BBB | 0.592 |
PPB | 0.638225 |
VDSS | 0.789 |
FU | 0.249155 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.137 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.693 |
CYP3a4-sub | 0.216 |
CL | 7.834 |
T12 | 0.232 |
hERG | 0.075 |
Ames | 0.01 |
ROA | 0.915 |
SkinSen | 0.235 |
Carcinogencity | 0.904 |
EI | 0.012 |
Respiratory | 0.98 |
NR-Aromatase | 0.94 |
Antiviral | Yes |
Prediction | 0.692879 |