Chemoinformaics analysis of Borreverine
Molecular Weight | 480.7 | nRot | 4 |
Heavy Atom Molecular Weight | 440.38 | nRig | 33 |
Exact Molecular Weight | 480.325 | nRing | 7 |
Solubility: LogS | -5.394 | nHRing | 3 |
Solubility: LogP | 6.161 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 15 |
No. of Oxygen atom | 0 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 84.5117 |
nHD | 3 | BPOL | 43.5483 |
QED | 0.4 |
Synth | 4.741 |
Natural Product Likeliness | 1.381 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.417 |
HIA | 0.051 |
CACO-2 | -5.377 |
MDCK | 0.0000165 |
BBB | 0.735 |
PPB | 0.918099 |
VDSS | 4.221 |
FU | 0.0541881 |
CYP1A2-inh | 0.099 |
CYP1A2-sub | 0.908 |
CYP2c19-inh | 0.364 |
CYP2c19-sub | 0.976 |
CYP2c9-inh | 0.15 |
CYP2c9-sub | 0.517 |
CYP2d6-inh | 0.955 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.963 |
CYP3a4-sub | 0.934 |
CL | 7.885 |
T12 | 0.007 |
hERG | 0.833 |
Ames | 0.264 |
ROA | 0.988 |
SkinSen | 0.495 |
Carcinogencity | 0.097 |
EI | 0.005 |
Respiratory | 0.963 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.823454 |