Chemoinformaics analysis of RUINE
Molecular Weight | 390.392 | nRot | 4 |
Heavy Atom Molecular Weight | 368.216 | nRig | 21 |
Exact Molecular Weight | 390.143 | nRing | 4 |
Solubility: LogS | -3.306 | nHRing | 3 |
Solubility: LogP | 0.36 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 13 |
No. of Oxygen atom | 7 | No. of Arom Bond | 15 |
nHA | 8 | APOL | 54.2134 |
nHD | 5 | BPOL | 28.9886 |
QED | 0.426 |
Synth | 3.903 |
Natural Product Likeliness | 1.564 |
NR-PPAR-gamma | 0.156 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.453 |
HIA | 0.442 |
CACO-2 | -5.418 |
MDCK | 0.0000115 |
BBB | 0.714 |
PPB | 0.482581 |
VDSS | 1.178 |
FU | 0.369137 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.608 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.788 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.448 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.65 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.115 |
CL | 2.766 |
T12 | 0.32 |
hERG | 0.026 |
Ames | 0.491 |
ROA | 0.916 |
SkinSen | 0.038 |
Carcinogencity | 0.365 |
EI | 0.009 |
Respiratory | 0.976 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.830414 |