Chemoinformaics analysis of Sigmoidins B
Molecular Weight | 356.374 | nRot | 3 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 356.126 | nRing | 3 |
Solubility: LogS | -3.719 | nHRing | 1 |
Solubility: LogP | 3.926 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 51.5479 |
nHD | 4 | BPOL | 22.6681 |
QED | 0.493 |
Synth | 3.369 |
Natural Product Likeliness | 2.357 |
NR-PPAR-gamma | 0.974 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.011 |
HIA | 0.011 |
CACO-2 | -4.965 |
MDCK | 0.00000848 |
BBB | 0.009 |
PPB | 0.966109 |
VDSS | 0.633 |
FU | 0.0390239 |
CYP1A2-inh | 0.809 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.75 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.85 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.848 |
CYP2d6-sub | 0.293 |
CYP3a4-inh | 0.576 |
CYP3a4-sub | 0.14 |
CL | 20.267 |
T12 | 0.795 |
hERG | 0.04 |
Ames | 0.136 |
ROA | 0.615 |
SkinSen | 0.954 |
Carcinogencity | 0.186 |
EI | 0.906 |
Respiratory | 0.491 |
NR-Aromatase | 0.302 |
Antiviral | Yes |
Prediction | 0.799321 |