Chemoinformaics analysis of RHOEADINE
Molecular Weight | 383.4 | nRot | 1 |
Heavy Atom Molecular Weight | 362.232 | nRig | 30 |
Exact Molecular Weight | 383.137 | nRing | 6 |
Solubility: LogS | -3.109 | nHRing | 4 |
Solubility: LogP | 2.223 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 54.9847 |
nHD | 0 | BPOL | 33.1933 |
QED | 0.75 |
Synth | 3.998 |
Natural Product Likeliness | 1.62 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.468 |
Pgp-sub | 0.139 |
HIA | 0.001 |
CACO-2 | -4.804 |
MDCK | 0.0000455 |
BBB | 0.941 |
PPB | 0.94058 |
VDSS | 1.537 |
FU | 0.0291937 |
CYP1A2-inh | 0.21 |
CYP1A2-sub | 0.921 |
CYP2c19-inh | 0.908 |
CYP2c19-sub | 0.931 |
CYP2c9-inh | 0.116 |
CYP2c9-sub | 0.799 |
CYP2d6-inh | 0.967 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.955 |
CYP3a4-sub | 0.906 |
CL | 10.843 |
T12 | 0.074 |
hERG | 0.213 |
Ames | 0.96 |
ROA | 0.56 |
SkinSen | 0.406 |
Carcinogencity | 0.954 |
EI | 0.008 |
Respiratory | 0.859 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.715098 |