Chemoinformaics analysis of Deutzicoside B
Molecular Weight | 913.108 | nRot | 8 |
Heavy Atom Molecular Weight | 836.5 | nRig | 45 |
Exact Molecular Weight | 912.508 | nRing | 8 |
Solubility: LogS | -3.097 | nHRing | 3 |
Solubility: LogP | 2.625 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 140 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 64 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 47 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 142.8 |
nHD | 10 | BPOL | 87.5277 |
QED | 0.122 |
Synth | 6.3 |
Natural Product Likeliness | 2.687 |
NR-PPAR-gamma | 0.927 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.064 |
Pgp-sub | 0.002 |
HIA | 0.985 |
CACO-2 | -5.854 |
MDCK | 0.000106243 |
BBB | 0.076 |
PPB | 0.805492 |
VDSS | 0.22 |
FU | 0.165834 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.252 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.088 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.104 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.017 |
CL | 0.755 |
T12 | 0.015 |
hERG | 0.001 |
Ames | 0.086 |
ROA | 0.387 |
SkinSen | 0.001 |
Carcinogencity | 0.02 |
EI | 0.002 |
Respiratory | 0.589 |
NR-Aromatase | 0.866 |
Antiviral | Yes |
Prediction | 0.857827 |