Chemoinformaics analysis of RUTARETIN
Molecular Weight | 262.261 | nRot | 1 |
Heavy Atom Molecular Weight | 248.149 | nRig | 16 |
Exact Molecular Weight | 262.084 | nRing | 3 |
Solubility: LogS | -2.693 | nHRing | 2 |
Solubility: LogP | 1.733 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 36.7251 |
nHD | 2 | BPOL | 18.3849 |
QED | 0.762 |
Synth | 3.534 |
Natural Product Likeliness | 2.352 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.824 |
MDCK | 0.0000155 |
BBB | 0.035 |
PPB | 0.871532 |
VDSS | 0.709 |
FU | 0.114943 |
CYP1A2-inh | 0.763 |
CYP1A2-sub | 0.541 |
CYP2c19-inh | 0.086 |
CYP2c19-sub | 0.226 |
CYP2c9-inh | 0.248 |
CYP2c9-sub | 0.735 |
CYP2d6-inh | 0.464 |
CYP2d6-sub | 0.446 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.218 |
CL | 9.916 |
T12 | 0.821 |
hERG | 0.014 |
Ames | 0.069 |
ROA | 0.635 |
SkinSen | 0.473 |
Carcinogencity | 0.848 |
EI | 0.037 |
Respiratory | 0.046 |
NR-Aromatase | 0.518 |
Antiviral | Yes |
Prediction | 0.750047 |