Chemoinformaics analysis of RHEONINE
Molecular Weight | 392.934 | nRot | 3 |
Heavy Atom Molecular Weight | 367.734 | nRig | 22 |
Exact Molecular Weight | 392.177 | nRing | 4 |
Solubility: LogS | -2.888 | nHRing | 1 |
Solubility: LogP | 5.101 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 4 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 20 |
No. of Oxygen atom | 0 | No. of Arom Bond | 22 |
nHA | 3 | APOL | 61.6598 |
nHD | 2 | BPOL | 28.5002 |
QED | 0.424 |
Synth | 2.281 |
Natural Product Likeliness | -0.518 |
NR-PPAR-gamma | 0.799 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.998 |
HIA | 0.012 |
CACO-2 | -4.735 |
MDCK | 0.0000274 |
BBB | 0.328 |
PPB | 0.906264 |
VDSS | 1.199 |
FU | 0.0550826 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.672 |
CYP2c19-inh | 0.803 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.621 |
CYP2c9-sub | 0.357 |
CYP2d6-inh | 0.707 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.84 |
CYP3a4-sub | 0.217 |
CL | 5.32 |
T12 | 0.08 |
hERG | 0.42 |
Ames | 0.926 |
ROA | 0.438 |
SkinSen | 0.941 |
Carcinogencity | 0.948 |
EI | 0.961 |
Respiratory | 0.976 |
NR-Aromatase | 0.936 |
Antiviral | Yes |
Prediction | 0.547915 |