Chemoinformaics analysis of L-Sparteine
Molecular Weight | 234.387 | nRot | 0 |
Heavy Atom Molecular Weight | 208.179 | nRig | 20 |
Exact Molecular Weight | 234.21 | nRing | 4 |
Solubility: LogS | -1.819 | nHRing | 4 |
Solubility: LogP | 2.423 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 44.5866 |
nHD | 0 | BPOL | 29.5034 |
QED | 0.635 |
Synth | 4.281 |
Natural Product Likeliness | 0.613 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.091 |
Pgp-sub | 0.006 |
HIA | 0.011 |
CACO-2 | -4.704 |
MDCK | 0.00000874 |
BBB | 0.927 |
PPB | 0.20425 |
VDSS | 4.22 |
FU | 0.707793 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.125 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.02 |
CYP2d6-inh | 0.963 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0.798 |
CL | 18.559 |
T12 | 0.306 |
hERG | 0.083 |
Ames | 0.045 |
ROA | 0.573 |
SkinSen | 0.931 |
Carcinogencity | 0.258 |
EI | 0.547 |
Respiratory | 0.971 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.804035 |