Chemoinformaics analysis of SPINACINE
Molecular Weight | 167.168 | nRot | 1 |
Heavy Atom Molecular Weight | 158.096 | nRig | 11 |
Exact Molecular Weight | 167.069 | nRing | 2 |
Solubility: LogS | -1.641 | nHRing | 2 |
Solubility: LogP | -2.539 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 5 |
No. of Oxygen atom | 2 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 22.5951 |
nHD | 3 | BPOL | 12.1769 |
QED | 0.527 |
Synth | 3.642 |
Natural Product Likeliness | -0.014 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.004 |
HIA | 0.016 |
CACO-2 | -5.708 |
MDCK | 0.0000019 |
BBB | 0.863 |
PPB | 0.126732 |
VDSS | 0.619 |
FU | 0.955047 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.116 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.106 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.031 |
CL | 4.814 |
T12 | 0.868 |
hERG | 0.019 |
Ames | 0.01 |
ROA | 0.236 |
SkinSen | 0.663 |
Carcinogencity | 0.079 |
EI | 0.075 |
Respiratory | 0.166 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.928644 |