Chemoinformaics analysis of Boschnaloside
Molecular Weight | 344.36 | nRot | 4 |
Heavy Atom Molecular Weight | 320.168 | nRig | 17 |
Exact Molecular Weight | 344.147 | nRing | 3 |
Solubility: LogS | -0.862 | nHRing | 2 |
Solubility: LogP | -0.476 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 49.139 |
nHD | 4 | BPOL | 30.153 |
QED | 0.474 |
Synth | 4.765 |
Natural Product Likeliness | 3.085 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.918 |
CACO-2 | -5.579 |
MDCK | 0.00014866 |
BBB | 0.534 |
PPB | 0.280692 |
VDSS | 0.813 |
FU | 0.633085 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.539 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.224 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.14 |
CL | 1.585 |
T12 | 0.563 |
hERG | 0.021 |
Ames | 0.614 |
ROA | 0.061 |
SkinSen | 0.062 |
Carcinogencity | 0.962 |
EI | 0.011 |
Respiratory | 0.931 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.828032 |