Chemoinformaics analysis of SPINATOSIDE
Molecular Weight | 522.415 | nRot | 6 |
Heavy Atom Molecular Weight | 500.239 | nRig | 25 |
Exact Molecular Weight | 522.101 | nRing | 4 |
Solubility: LogS | -4.11 | nHRing | 2 |
Solubility: LogP | 0.632 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 64.3074 |
nHD | 7 | BPOL | 32.4866 |
QED | 0.224 |
Synth | 4.177 |
Natural Product Likeliness | 1.822 |
NR-PPAR-gamma | 0.933 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.899 |
HIA | 0.679 |
CACO-2 | -6.449 |
MDCK | 0.00002 |
BBB | 0.03 |
PPB | 0.808623 |
VDSS | 0.682 |
FU | 0.236278 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.14 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.217 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.003 |
CL | 1.139 |
T12 | 0.885 |
hERG | 0.011 |
Ames | 0.419 |
ROA | 0.06 |
SkinSen | 0.029 |
Carcinogencity | 0.035 |
EI | 0.012 |
Respiratory | 0.024 |
NR-Aromatase | 0.68 |
Antiviral | Yes |
Prediction | 0.850328 |