Chemoinformaics analysis of GLAUCARUBINONE
Molecular Weight | 494.537 | nRot | 3 |
Heavy Atom Molecular Weight | 460.265 | nRig | 27 |
Exact Molecular Weight | 494.215 | nRing | 5 |
Solubility: LogS | -3.883 | nHRing | 2 |
Solubility: LogP | 1.119 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 72.441 |
nHD | 4 | BPOL | 41.921 |
QED | 0.364 |
Synth | 6.743 |
Natural Product Likeliness | 3.244 |
NR-PPAR-gamma | 0.582 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0.327 |
HIA | 0.315 |
CACO-2 | -5.267 |
MDCK | 0.0000654 |
BBB | 0.918 |
PPB | 0.601897 |
VDSS | 0.609 |
FU | 0.401682 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.922 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.74 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.102 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.311 |
CL | 4.218 |
T12 | 0.038 |
hERG | 0.002 |
Ames | 0.014 |
ROA | 0.482 |
SkinSen | 0.02 |
Carcinogencity | 0.026 |
EI | 0.006 |
Respiratory | 0.047 |
NR-Aromatase | 0.718 |
Antiviral | Yes |
Prediction | 0.792488 |