Chemoinformaics analysis of Balfourine
Molecular Weight | 615.72 | nRot | 9 |
Heavy Atom Molecular Weight | 570.36 | nRig | 31 |
Exact Molecular Weight | 615.304 | nRing | 7 |
Solubility: LogS | -3.773 | nHRing | 1 |
Solubility: LogP | 1.661 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 89 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 7 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 45 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 10 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 94.2357 |
nHD | 3 | BPOL | 58.1383 |
QED | 0.274 |
Synth | 7.263 |
Natural Product Likeliness | 2.348 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.993 |
Pgp-sub | 0.991 |
HIA | 0.059 |
CACO-2 | -5.402 |
MDCK | 0.0000555 |
BBB | 0.107 |
PPB | 0.230683 |
VDSS | 0.841 |
FU | 0.507133 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.984 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.806 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.546 |
CYP3a4-inh | 0.751 |
CYP3a4-sub | 0.631 |
CL | 3.901 |
T12 | 0.559 |
hERG | 0.884 |
Ames | 0.015 |
ROA | 0.842 |
SkinSen | 0.101 |
Carcinogencity | 0.018 |
EI | 0.007 |
Respiratory | 0.962 |
NR-Aromatase | 0.711 |
Antiviral | Yes |
Prediction | 0.901037 |