Chemoinformaics analysis of RHEIN
Molecular Weight | 284.223 | nRot | 1 |
Heavy Atom Molecular Weight | 276.159 | nRig | 19 |
Exact Molecular Weight | 284.032 | nRing | 3 |
Solubility: LogS | -4.092 | nHRing | 0 |
Solubility: LogP | 3.524 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 35.1963 |
nHD | 3 | BPOL | 10.6297 |
QED | 0.625 |
Synth | 2.235 |
Natural Product Likeliness | 1.057 |
NR-PPAR-gamma | 0.929 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.001 |
HIA | 0.063 |
CACO-2 | -5.232 |
MDCK | 0.00000794 |
BBB | 0.096 |
PPB | 0.980936 |
VDSS | 0.497 |
FU | 0.0180512 |
CYP1A2-inh | 0.371 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.481 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.114 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.068 |
CL | 0.908 |
T12 | 0.615 |
hERG | 0.028 |
Ames | 0.909 |
ROA | 0.029 |
SkinSen | 0.534 |
Carcinogencity | 0.62 |
EI | 0.848 |
Respiratory | 0.069 |
NR-Aromatase | 0.026 |
Antiviral | Yes |
Prediction | 0.778161 |