Chemoinformaics analysis of STEMONIDINE
Molecular Weight | 351.443 | nRot | 2 |
Heavy Atom Molecular Weight | 322.211 | nRig | 23 |
Exact Molecular Weight | 351.205 | nRing | 4 |
Solubility: LogS | -2.096 | nHRing | 4 |
Solubility: LogP | 1.523 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 19 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 56.177 |
nHD | 0 | BPOL | 37.747 |
QED | 0.708 |
Synth | 5.218 |
Natural Product Likeliness | 2.751 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.817 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.826 |
MDCK | 0.0000414 |
BBB | 0.407 |
PPB | 0.411452 |
VDSS | 2.213 |
FU | 0.71526 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.773 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.885 |
CYP3a4-inh | 0.114 |
CYP3a4-sub | 0.886 |
CL | 14.668 |
T12 | 0.173 |
hERG | 0.096 |
Ames | 0.016 |
ROA | 0.09 |
SkinSen | 0.417 |
Carcinogencity | 0.154 |
EI | 0.009 |
Respiratory | 0.806 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.720099 |