Chemoinformaics analysis of Smiglactone
Molecular Weight | 248.322 | nRot | 2 |
Heavy Atom Molecular Weight | 228.162 | nRig | 12 |
Exact Molecular Weight | 248.141 | nRing | 2 |
Solubility: LogS | -3.678 | nHRing | 1 |
Solubility: LogP | 3.497 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 40.7919 |
nHD | 1 | BPOL | 22.6681 |
QED | 0.817 |
Synth | 3.527 |
Natural Product Likeliness | 1.277 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.006 |
CACO-2 | -4.572 |
MDCK | 0.0000188 |
BBB | 0.705 |
PPB | 0.942945 |
VDSS | 0.618 |
FU | 0.0551025 |
CYP1A2-inh | 0.17 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.746 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.787 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.061 |
CYP2d6-sub | 0.502 |
CYP3a4-inh | 0.624 |
CYP3a4-sub | 0.621 |
CL | 12.406 |
T12 | 0.655 |
hERG | 0.009 |
Ames | 0.078 |
ROA | 0.079 |
SkinSen | 0.239 |
Carcinogencity | 0.522 |
EI | 0.912 |
Respiratory | 0.137 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.762692 |