Chemoinformaics analysis of BREGENIN
Molecular Weight | 364.482 | nRot | 1 |
Heavy Atom Molecular Weight | 332.226 | nRig | 21 |
Exact Molecular Weight | 364.225 | nRing | 4 |
Solubility: LogS | -3.596 | nHRing | 0 |
Solubility: LogP | 1.825 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.4174 |
nHD | 4 | BPOL | 32.9706 |
QED | 0.531 |
Synth | 4.802 |
Natural Product Likeliness | 2.532 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.024 |
HIA | 0.201 |
CACO-2 | -4.846 |
MDCK | 0.0000156 |
BBB | 0.984 |
PPB | 0.689486 |
VDSS | 1.021 |
FU | 0.28189 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.871 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.225 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.17 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.324 |
CL | 4.674 |
T12 | 0.122 |
hERG | 0.012 |
Ames | 0.047 |
ROA | 0.87 |
SkinSen | 0.02 |
Carcinogencity | 0.902 |
EI | 0.01 |
Respiratory | 0.294 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.555578 |