Chemoinformaics analysis of glucoputranjivin(1?)
Molecular Weight | 360.386 | nRot | 5 |
Heavy Atom Molecular Weight | 342.242 | nRig | 9 |
Exact Molecular Weight | 360.043 | nRing | 1 |
Solubility: LogS | -0.162 | nHRing | 1 |
Solubility: LogP | -0.956 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 42.8203 |
nHD | 4 | BPOL | 31.5137 |
QED | 0.165 |
Synth | 4.568 |
Natural Product Likeliness | 1.281 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.038 |
HIA | 0.965 |
CACO-2 | -5.692 |
MDCK | 0.000116983 |
BBB | 0.284 |
PPB | 0.59286 |
VDSS | 0.881 |
FU | 0.517934 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.005 |
CL | 0.771 |
T12 | 0.474 |
hERG | 0.003 |
Ames | 0.03 |
ROA | 0.156 |
SkinSen | 0.036 |
Carcinogencity | 0.06 |
EI | 0.009 |
Respiratory | 0.557 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.787538 |