Chemoinformaics analysis of RUBELLIN
Molecular Weight | 620.648 | nRot | 2 |
Heavy Atom Molecular Weight | 580.328 | nRig | 38 |
Exact Molecular Weight | 620.247 | nRing | 7 |
Solubility: LogS | -1.541 | nHRing | 3 |
Solubility: LogP | -0.207 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 88.8677 |
nHD | 6 | BPOL | 50.5443 |
QED | 0.225 |
Synth | 6.845 |
Natural Product Likeliness | 2.66 |
NR-PPAR-gamma | 0.897 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.992 |
HIA | 0.97 |
CACO-2 | -6.121 |
MDCK | 0.0000935 |
BBB | 0.092 |
PPB | 0.471454 |
VDSS | 0.552 |
FU | 0.387659 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.384 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.041 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.164 |
CL | 1.524 |
T12 | 0.029 |
hERG | 0.052 |
Ames | 0.129 |
ROA | 0.999 |
SkinSen | 0.042 |
Carcinogencity | 0.444 |
EI | 0.003 |
Respiratory | 0.983 |
NR-Aromatase | 0.934 |
Antiviral | Yes |
Prediction | 0.898045 |