Chemoinformaics analysis of RUTARIN
Molecular Weight | 424.402 | nRot | 4 |
Heavy Atom Molecular Weight | 400.21 | nRig | 22 |
Exact Molecular Weight | 424.137 | nRing | 4 |
Solubility: LogS | -2.578 | nHRing | 3 |
Solubility: LogP | -0.281 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 10 | APOL | 57.423 |
nHD | 5 | BPOL | 31.889 |
QED | 0.387 |
Synth | 4.413 |
Natural Product Likeliness | 2.499 |
NR-PPAR-gamma | 0.477 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.891 |
HIA | 0.319 |
CACO-2 | -5.724 |
MDCK | 0.000107565 |
BBB | 0.468 |
PPB | 0.474849 |
VDSS | 0.685 |
FU | 0.318413 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.42 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.387 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.202 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.051 |
CL | 2.105 |
T12 | 0.415 |
hERG | 0.018 |
Ames | 0.247 |
ROA | 0.359 |
SkinSen | 0.045 |
Carcinogencity | 0.716 |
EI | 0.006 |
Respiratory | 0.007 |
NR-Aromatase | 0.584 |
Antiviral | Yes |
Prediction | 0.769345 |