Chemoinformaics analysis of Rinderine
Molecular Weight | 299.367 | nRot | 5 |
Heavy Atom Molecular Weight | 274.167 | nRig | 9 |
Exact Molecular Weight | 299.173 | nRing | 2 |
Solubility: LogS | -2.832 | nHRing | 2 |
Solubility: LogP | 2.761 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 46.8298 |
nHD | 3 | BPOL | 29.3942 |
QED | 0.473 |
Synth | 4.613 |
Natural Product Likeliness | 2.979 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.044 |
Pgp-sub | 0.003 |
HIA | 0.012 |
CACO-2 | -4.489 |
MDCK | 0.0000227 |
BBB | 0.973 |
PPB | 0.640494 |
VDSS | 1.387 |
FU | 0.420115 |
CYP1A2-inh | 0.158 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.848 |
CYP2c9-inh | 0.293 |
CYP2c9-sub | 0.524 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.067 |
CYP3a4-sub | 0.326 |
CL | 6.638 |
T12 | 0.158 |
hERG | 0.007 |
Ames | 0.007 |
ROA | 0.091 |
SkinSen | 0.073 |
Carcinogencity | 0.047 |
EI | 0.258 |
Respiratory | 0.922 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.844678 |