Chemoinformaics analysis of Bronianone
Molecular Weight | 670.931 | nRot | 14 |
Heavy Atom Molecular Weight | 612.467 | nRig | 25 |
Exact Molecular Weight | 670.423 | nRing | 3 |
Solubility: LogS | -3.074 | nHRing | 1 |
Solubility: LogP | 9.499 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 43 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 115.296 |
nHD | 2 | BPOL | 62.526 |
QED | 0.067 |
Synth | 4.968 |
Natural Product Likeliness | 1.975 |
NR-PPAR-gamma | 0.871 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0.591 |
HIA | 0.381 |
CACO-2 | -4.875 |
MDCK | 0.0000133 |
BBB | 0.007 |
PPB | 1.05368 |
VDSS | 0.593 |
FU | 0.00874181 |
CYP1A2-inh | 0.093 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.731 |
CYP2c19-sub | 0.116 |
CYP2c9-inh | 0.946 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.885 |
CYP2d6-sub | 0.026 |
CYP3a4-inh | 0.87 |
CYP3a4-sub | 0.319 |
CL | 7.385 |
T12 | 0.034 |
hERG | 0.006 |
Ames | 0.002 |
ROA | 0.234 |
SkinSen | 0.033 |
Carcinogencity | 0.102 |
EI | 0.015 |
Respiratory | 0.95 |
NR-Aromatase | 0.8 |
Antiviral | Yes |
Prediction | 0.874454 |