Chemoinformaics analysis of RUBICHROME
Molecular Weight | 568.886 | nRot | 12 |
Heavy Atom Molecular Weight | 512.438 | nRig | 20 |
Exact Molecular Weight | 568.428 | nRing | 2 |
Solubility: LogS | -6.91 | nHRing | 1 |
Solubility: LogP | 9.056 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 105.744 |
nHD | 1 | BPOL | 57.9156 |
QED | 0.187 |
Synth | 5.07 |
Natural Product Likeliness | 2.269 |
NR-PPAR-gamma | 0.008 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.789 |
HIA | 0.033 |
CACO-2 | -5.183 |
MDCK | 0.0000172 |
BBB | 0.009 |
PPB | 0.961598 |
VDSS | 4.831 |
FU | 0.039084 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.916 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.981 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.618 |
CYP2d6-inh | 0.523 |
CYP2d6-sub | 0.962 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.917 |
CL | 0.201 |
T12 | 0.055 |
hERG | 0.376 |
Ames | 0.534 |
ROA | 0.295 |
SkinSen | 0.977 |
Carcinogencity | 0.033 |
EI | 0.334 |
Respiratory | 0.385 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.542041 |