Chemoinformaics analysis of Dtxsid10942442
Molecular Weight | 562.656 | nRot | 4 |
Heavy Atom Molecular Weight | 520.32 | nRig | 34 |
Exact Molecular Weight | 562.278 | nRing | 6 |
Solubility: LogS | -2.942 | nHRing | 2 |
Solubility: LogP | 0.469 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 86.1253 |
nHD | 5 | BPOL | 49.0787 |
QED | 0.267 |
Synth | 5.253 |
Natural Product Likeliness | 2.873 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.999 |
HIA | 0.911 |
CACO-2 | -5.967 |
MDCK | 0.0000436 |
BBB | 0.35 |
PPB | 0.557848 |
VDSS | 0.424 |
FU | 0.212206 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.057 |
CYP3a4-inh | 0.608 |
CYP3a4-sub | 0.238 |
CL | 1.441 |
T12 | 0.107 |
hERG | 0.18 |
Ames | 0.052 |
ROA | 0.95 |
SkinSen | 0.25 |
Carcinogencity | 0.935 |
EI | 0.007 |
Respiratory | 0.98 |
NR-Aromatase | 0.921 |
Antiviral | Yes |
Prediction | 0.769378 |