Chemoinformaics analysis of BOENNIN
Molecular Weight | 368.297 | nRot | 3 |
Heavy Atom Molecular Weight | 356.201 | nRig | 24 |
Exact Molecular Weight | 368.053 | nRing | 4 |
Solubility: LogS | -4.361 | nHRing | 2 |
Solubility: LogP | 2.069 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 20 |
No. of Oxygen atom | 8 | No. of Arom Bond | 22 |
nHA | 8 | APOL | 46.1475 |
nHD | 2 | BPOL | 20.7185 |
QED | 0.529 |
Synth | 2.8 |
Natural Product Likeliness | 1.126 |
NR-PPAR-gamma | 0.914 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.184 |
Pgp-sub | 0.01 |
HIA | 0.047 |
CACO-2 | -4.893 |
MDCK | 0.0000298 |
BBB | 0.004 |
PPB | 0.889197 |
VDSS | 0.548 |
FU | 0.132558 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.879 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.505 |
CYP2c9-sub | 0.835 |
CYP2d6-inh | 0.265 |
CYP2d6-sub | 0.564 |
CYP3a4-inh | 0.508 |
CYP3a4-sub | 0.205 |
CL | 12.856 |
T12 | 0.842 |
hERG | 0.014 |
Ames | 0.352 |
ROA | 0.986 |
SkinSen | 0.832 |
Carcinogencity | 0.868 |
EI | 0.362 |
Respiratory | 0.354 |
NR-Aromatase | 0.707 |
Antiviral | Yes |
Prediction | 0.657524 |