Chemoinformaics analysis of SPINACOSIDE-D
Molecular Weight | 764.906 | nRot | 10 |
Heavy Atom Molecular Weight | 704.426 | nRig | 36 |
Exact Molecular Weight | 764.398 | nRing | 6 |
Solubility: LogS | -3.723 | nHRing | 1 |
Solubility: LogP | 3.686 | No. of Aliphatic Rings | 6 |
Acid Count | 4 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 114 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 60 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 118.036 |
nHD | 6 | BPOL | 70.6084 |
QED | 0.101 |
Synth | 5.685 |
Natural Product Likeliness | 2.562 |
NR-PPAR-gamma | 0.987 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.766 |
CACO-2 | -6.388 |
MDCK | 0.0000249 |
BBB | 0.061 |
PPB | 0.954614 |
VDSS | 0.419 |
FU | 0.0579749 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.434 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.055 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.003 |
CL | 0.476 |
T12 | 0.202 |
hERG | 0 |
Ames | 0.026 |
ROA | 0.153 |
SkinSen | 0.004 |
Carcinogencity | 0.047 |
EI | 0.008 |
Respiratory | 0.522 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.869876 |