Chemoinformaics analysis of RAUNESCINE
Molecular Weight | 564.635 | nRot | 6 |
Heavy Atom Molecular Weight | 528.347 | nRig | 33 |
Exact Molecular Weight | 564.247 | nRing | 6 |
Solubility: LogS | -4.935 | nHRing | 3 |
Solubility: LogP | 3.334 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 15 |
No. of Oxygen atom | 8 | No. of Arom Bond | 16 |
nHA | 9 | APOL | 84.3905 |
nHD | 2 | BPOL | 48.8115 |
QED | 0.434 |
Synth | 4.275 |
Natural Product Likeliness | 0.932 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0.011 |
HIA | 0.012 |
CACO-2 | -5.19 |
MDCK | 0.0000395 |
BBB | 0.964 |
PPB | 0.8963 |
VDSS | 1.064 |
FU | 0.125254 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.318 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.705 |
CYP3a4-sub | 0.919 |
CL | 8.207 |
T12 | 0.491 |
hERG | 0.51 |
Ames | 0.011 |
ROA | 0.643 |
SkinSen | 0.023 |
Carcinogencity | 0.046 |
EI | 0.008 |
Respiratory | 0.931 |
NR-Aromatase | 0.068 |
Antiviral | Yes |
Prediction | 0.869817 |