Chemoinformaics analysis of STEMOTININE
Molecular Weight | 335.4 | nRot | 1 |
Heavy Atom Molecular Weight | 310.2 | nRig | 25 |
Exact Molecular Weight | 335.173 | nRing | 5 |
Solubility: LogS | -2.606 | nHRing | 5 |
Solubility: LogP | 1.033 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 18 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 51.8398 |
nHD | 0 | BPOL | 33.7342 |
QED | 0.679 |
Synth | 6.638 |
Natural Product Likeliness | 2.998 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.744 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.921 |
MDCK | 0.0000367 |
BBB | 0.735 |
PPB | 0.392914 |
VDSS | 2.277 |
FU | 0.695888 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.189 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.083 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.333 |
CYP3a4-inh | 0.805 |
CYP3a4-sub | 0.945 |
CL | 16.826 |
T12 | 0.089 |
hERG | 0.017 |
Ames | 0.018 |
ROA | 0.057 |
SkinSen | 0.555 |
Carcinogencity | 0.489 |
EI | 0.012 |
Respiratory | 0.116 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.752708 |