Chemoinformaics analysis of BOESENBERGIN B
Molecular Weight | 404.506 | nRot | 7 |
Heavy Atom Molecular Weight | 376.282 | nRig | 20 |
Exact Molecular Weight | 404.199 | nRing | 3 |
Solubility: LogS | -5.704 | nHRing | 1 |
Solubility: LogP | 6.201 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 65.2982 |
nHD | 1 | BPOL | 32.4298 |
QED | 0.339 |
Synth | 3.352 |
Natural Product Likeliness | 2.354 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.887 |
MDCK | 0.0000176 |
BBB | 0.015 |
PPB | 0.98336 |
VDSS | 0.96 |
FU | 0.0360542 |
CYP1A2-inh | 0.941 |
CYP1A2-sub | 0.583 |
CYP2c19-inh | 0.956 |
CYP2c19-sub | 0.55 |
CYP2c9-inh | 0.909 |
CYP2c9-sub | 0.909 |
CYP2d6-inh | 0.941 |
CYP2d6-sub | 0.469 |
CYP3a4-inh | 0.889 |
CYP3a4-sub | 0.28 |
CL | 9.826 |
T12 | 0.118 |
hERG | 0.368 |
Ames | 0.502 |
ROA | 0.349 |
SkinSen | 0.923 |
Carcinogencity | 0.769 |
EI | 0.081 |
Respiratory | 0.896 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.646555 |