Chemoinformaics analysis of Glaucarubol
Molecular Weight | 396.436 | nRot | 0 |
Heavy Atom Molecular Weight | 368.212 | nRig | 24 |
Exact Molecular Weight | 396.178 | nRing | 5 |
Solubility: LogS | -2.851 | nHRing | 2 |
Solubility: LogP | 0.071 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 56 | 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 | 28 | 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 | 58.4862 |
nHD | 5 | BPOL | 32.4298 |
QED | 0.258 |
Synth | 6.677 |
Natural Product Likeliness | 4.054 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.995 |
HIA | 0.867 |
CACO-2 | -5.542 |
MDCK | 0.000133973 |
BBB | 0.538 |
PPB | 0.42849 |
VDSS | 0.968 |
FU | 0.489588 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.356 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.403 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.149 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.178 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.107 |
CL | 1.989 |
T12 | 0.095 |
hERG | 0.005 |
Ames | 0.033 |
ROA | 0.174 |
SkinSen | 0.012 |
Carcinogencity | 0.015 |
EI | 0.005 |
Respiratory | 0.814 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.599092 |