Chemoinformaics analysis of GLAUCARUBOLONE
Molecular Weight | 394.42 | nRot | 0 |
Heavy Atom Molecular Weight | 368.212 | nRig | 26 |
Exact Molecular Weight | 394.163 | nRing | 5 |
Solubility: LogS | -3.478 | nHRing | 2 |
Solubility: LogP | 0.358 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 57.1526 |
nHD | 4 | BPOL | 31.2914 |
QED | 0.368 |
Synth | 6.632 |
Natural Product Likeliness | 3.435 |
NR-PPAR-gamma | 0.035 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.925 |
Pgp-sub | 0.63 |
HIA | 0.539 |
CACO-2 | -5.239 |
MDCK | 0.0000837 |
BBB | 0.94 |
PPB | 0.550176 |
VDSS | 0.612 |
FU | 0.54423 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.909 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.642 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.088 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.163 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.178 |
CL | 4.038 |
T12 | 0.098 |
hERG | 0.003 |
Ames | 0.017 |
ROA | 0.346 |
SkinSen | 0.03 |
Carcinogencity | 0.035 |
EI | 0.007 |
Respiratory | 0.51 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.592062 |