Chemoinformaics analysis of SORBIFOLIN
Molecular Weight | 300.266 | nRot | 2 |
Heavy Atom Molecular Weight | 288.17 | nRig | 18 |
Exact Molecular Weight | 300.063 | nRing | 3 |
Solubility: LogS | -3.614 | nHRing | 1 |
Solubility: LogP | 2.963 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 39.5335 |
nHD | 3 | BPOL | 16.3785 |
QED | 0.629 |
Synth | 2.326 |
Natural Product Likeliness | 1.283 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0.945 |
HIA | 0.024 |
CACO-2 | -4.909 |
MDCK | 0.000012 |
BBB | 0.005 |
PPB | 0.9652 |
VDSS | 0.588 |
FU | 0.0860115 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.844 |
CYP2c19-inh | 0.265 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.675 |
CYP2c9-sub | 0.819 |
CYP2d6-inh | 0.541 |
CYP2d6-sub | 0.531 |
CYP3a4-inh | 0.375 |
CYP3a4-sub | 0.161 |
CL | 5.421 |
T12 | 0.886 |
hERG | 0.083 |
Ames | 0.333 |
ROA | 0.082 |
SkinSen | 0.922 |
Carcinogencity | 0.245 |
EI | 0.911 |
Respiratory | 0.183 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.792396 |