Chemoinformaics analysis of Borrerine
Molecular Weight | 240.35 | nRot | 1 |
Heavy Atom Molecular Weight | 220.19 | nRig | 16 |
Exact Molecular Weight | 240.163 | nRing | 3 |
Solubility: LogS | -2.616 | nHRing | 2 |
Solubility: LogP | 3.823 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 42.2559 |
nHD | 1 | BPOL | 22.3441 |
QED | 0.754 |
Synth | 3.101 |
Natural Product Likeliness | 0.797 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.925 |
Pgp-sub | 0.151 |
HIA | 0.005 |
CACO-2 | -4.637 |
MDCK | 0.000014 |
BBB | 0.991 |
PPB | 0.817949 |
VDSS | 3.492 |
FU | 0.131531 |
CYP1A2-inh | 0.877 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.668 |
CYP2c19-sub | 0.928 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.612 |
CYP2d6-inh | 0.869 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.15 |
CYP3a4-sub | 0.841 |
CL | 8.765 |
T12 | 0.461 |
hERG | 0.454 |
Ames | 0.832 |
ROA | 0.977 |
SkinSen | 0.093 |
Carcinogencity | 0.083 |
EI | 0.02 |
Respiratory | 0.976 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.662832 |