Chemoinformaics analysis of BETA-OBSCURINE
Molecular Weight | 272.392 | nRot | 0 |
Heavy Atom Molecular Weight | 248.2 | nRig | 21 |
Exact Molecular Weight | 272.189 | nRing | 4 |
Solubility: LogS | -2.823 | nHRing | 2 |
Solubility: LogP | 2.672 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 47.395 |
nHD | 1 | BPOL | 27.225 |
QED | 0.788 |
Synth | 4.987 |
Natural Product Likeliness | 1.625 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.123 |
HIA | 0.004 |
CACO-2 | -4.787 |
MDCK | 0.0000108 |
BBB | 0.958 |
PPB | 0.315296 |
VDSS | 1.689 |
FU | 0.626493 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.548 |
CYP2c19-sub | 0.885 |
CYP2c9-inh | 0.22 |
CYP2c9-sub | 0.348 |
CYP2d6-inh | 0.664 |
CYP2d6-sub | 0.884 |
CYP3a4-inh | 0.529 |
CYP3a4-sub | 0.865 |
CL | 9.559 |
T12 | 0.238 |
hERG | 0.089 |
Ames | 0.05 |
ROA | 0.436 |
SkinSen | 0.747 |
Carcinogencity | 0.302 |
EI | 0.012 |
Respiratory | 0.959 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.719792 |