Chemoinformaics analysis of Spirolucidine
Molecular Weight | 483.741 | nRot | 2 |
Heavy Atom Molecular Weight | 434.349 | nRig | 33 |
Exact Molecular Weight | 483.382 | nRing | 6 |
Solubility: LogS | -3.639 | nHRing | 3 |
Solubility: LogP | 3.56 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 49 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 87.6769 |
nHD | 1 | BPOL | 54.8831 |
QED | 0.629 |
Synth | 6.546 |
Natural Product Likeliness | 1.858 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.867 |
Pgp-sub | 0.001 |
HIA | 0.376 |
CACO-2 | -4.845 |
MDCK | 0.00000668 |
BBB | 0.226 |
PPB | 0.478666 |
VDSS | 1.142 |
FU | 0.441253 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.567 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.042 |
CYP2c9-sub | 0.593 |
CYP2d6-inh | 0.712 |
CYP2d6-sub | 0.886 |
CYP3a4-inh | 0.737 |
CYP3a4-sub | 0.929 |
CL | 14.695 |
T12 | 0.259 |
hERG | 0.102 |
Ames | 0.003 |
ROA | 0.046 |
SkinSen | 0.571 |
Carcinogencity | 0.037 |
EI | 0.006 |
Respiratory | 0.906 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.69388 |