Chemoinformaics analysis of Stigmastanone
Molecular Weight | 414.718 | nRot | 6 |
Heavy Atom Molecular Weight | 364.318 | nRig | 21 |
Exact Molecular Weight | 414.386 | nRing | 4 |
Solubility: LogS | -7.093 | nHRing | 0 |
Solubility: LogP | 8.424 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.5716 |
nHD | 0 | BPOL | 51.0284 |
QED | 0.427 |
Synth | 4.308 |
Natural Product Likeliness | 2.014 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.802 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.839 |
MDCK | 0.00000821 |
BBB | 0.189 |
PPB | 0.941449 |
VDSS | 1.607 |
FU | 0.0149514 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.583 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.132 |
CYP2c9-sub | 0.385 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.382 |
CYP3a4-inh | 0.323 |
CYP3a4-sub | 0.812 |
CL | 15.094 |
T12 | 0.067 |
hERG | 0.652 |
Ames | 0.007 |
ROA | 0.073 |
SkinSen | 0.966 |
Carcinogencity | 0.032 |
EI | 0.699 |
Respiratory | 0.863 |
NR-Aromatase | 0.082 |
Antiviral | No |
Prediction | 0.707696 |