Chemoinformaics analysis of RHEINANTHRONE
Molecular Weight | 270.24 | nRot | 1 |
Heavy Atom Molecular Weight | 260.16 | nRig | 17 |
Exact Molecular Weight | 270.053 | nRing | 3 |
Solubility: LogS | -3.414 | nHRing | 0 |
Solubility: LogP | 3.598 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 5 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 35.7279 |
nHD | 3 | BPOL | 11.7681 |
QED | 0.51 |
Synth | 2.389 |
Natural Product Likeliness | 1.093 |
NR-PPAR-gamma | 0.913 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.931 |
CACO-2 | -5.339 |
MDCK | 0.0000049 |
BBB | 0.035 |
PPB | 0.979583 |
VDSS | 0.415 |
FU | 0.0420802 |
CYP1A2-inh | 0.584 |
CYP1A2-sub | 0.11 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.517 |
CYP2c9-sub | 0.081 |
CYP2d6-inh | 0.409 |
CYP2d6-sub | 0.112 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.019 |
CL | 2.23 |
T12 | 0.927 |
hERG | 0.014 |
Ames | 0.307 |
ROA | 0.042 |
SkinSen | 0.884 |
Carcinogencity | 0.292 |
EI | 0.915 |
Respiratory | 0.654 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.739293 |