Chemoinformaics analysis of Borreline
Molecular Weight | 266.344 | nRot | 3 |
Heavy Atom Molecular Weight | 248.2 | nRig | 17 |
Exact Molecular Weight | 266.142 | nRing | 3 |
Solubility: LogS | -4.954 | nHRing | 2 |
Solubility: LogP | 3.693 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 2 | APOL | 43.3943 |
nHD | 1 | BPOL | 20.6357 |
QED | 0.667 |
Synth | 3.785 |
Natural Product Likeliness | 0.406 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.993 |
Pgp-sub | 0.003 |
HIA | 0.004 |
CACO-2 | -4.704 |
MDCK | 0.00002 |
BBB | 0.069 |
PPB | 0.954237 |
VDSS | 0.663 |
FU | 0.0226421 |
CYP1A2-inh | 0.902 |
CYP1A2-sub | 0.806 |
CYP2c19-inh | 0.917 |
CYP2c19-sub | 0.755 |
CYP2c9-inh | 0.558 |
CYP2c9-sub | 0.702 |
CYP2d6-inh | 0.923 |
CYP2d6-sub | 0.803 |
CYP3a4-inh | 0.928 |
CYP3a4-sub | 0.309 |
CL | 2.571 |
T12 | 0.188 |
hERG | 0.034 |
Ames | 0.129 |
ROA | 0.893 |
SkinSen | 0.601 |
Carcinogencity | 0.083 |
EI | 0.511 |
Respiratory | 0.665 |
NR-Aromatase | 0.906 |
Antiviral | Yes |
Prediction | 0.631724 |