Chemoinformaics analysis of Solaspiralidine
Molecular Weight | 427.629 | nRot | 3 |
Heavy Atom Molecular Weight | 386.301 | nRig | 26 |
Exact Molecular Weight | 427.309 | nRing | 5 |
Solubility: LogS | -5.207 | nHRing | 1 |
Solubility: LogP | 4.277 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 75.9345 |
nHD | 2 | BPOL | 43.1395 |
QED | 0.648 |
Synth | 5.094 |
Natural Product Likeliness | 2.569 |
NR-PPAR-gamma | 0.045 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.063 |
Pgp-sub | 0.007 |
HIA | 0.034 |
CACO-2 | -4.754 |
MDCK | 0.0000228 |
BBB | 0.892 |
PPB | 0.925551 |
VDSS | 1.103 |
FU | 0.0410028 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.503 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.73 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.189 |
CYP3a4-sub | 0.389 |
CL | 19.236 |
T12 | 0.027 |
hERG | 0.016 |
Ames | 0.024 |
ROA | 0.817 |
SkinSen | 0.062 |
Carcinogencity | 0.343 |
EI | 0.009 |
Respiratory | 0.844 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.796142 |