Chemoinformaics analysis of Glaucarubol-15-isovalerate
Molecular Weight | 480.554 | nRot | 3 |
Heavy Atom Molecular Weight | 444.266 | nRig | 25 |
Exact Molecular Weight | 480.236 | nRing | 5 |
Solubility: LogS | -3.696 | nHRing | 2 |
Solubility: LogP | 2.466 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | 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 | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 72.9725 |
nHD | 4 | BPOL | 43.0595 |
QED | 0.332 |
Synth | 6.799 |
Natural Product Likeliness | 2.987 |
NR-PPAR-gamma | 0.03 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.518 |
Pgp-sub | 0.997 |
HIA | 0.016 |
CACO-2 | -5.383 |
MDCK | 0.0000836 |
BBB | 0.095 |
PPB | 0.599509 |
VDSS | 0.588 |
FU | 0.241731 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.148 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.407 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.033 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.158 |
CL | 4.383 |
T12 | 0.519 |
hERG | 0.104 |
Ames | 0.015 |
ROA | 0.315 |
SkinSen | 0.219 |
Carcinogencity | 0.056 |
EI | 0.009 |
Respiratory | 0.982 |
NR-Aromatase | 0.059 |
Antiviral | Yes |
Prediction | 0.757118 |