Chemoinformaics analysis of Isosorbide
Molecular Weight | 146.142 | nRot | 0 |
Heavy Atom Molecular Weight | 136.062 | nRig | 9 |
Exact Molecular Weight | 146.058 | nRing | 2 |
Solubility: LogS | -0.115 | nHRing | 2 |
Solubility: LogP | -0.933 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 6 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 19.8959 |
nHD | 2 | BPOL | 13.5041 |
QED | 0.437 |
Synth | 4.12 |
Natural Product Likeliness | 1.159 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.969 |
HIA | 0.011 |
CACO-2 | -5.09 |
MDCK | 0.0000746 |
BBB | 0.393 |
PPB | 0.13204 |
VDSS | 1.388 |
FU | 0.858026 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.103 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.416 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.07 |
CL | 2.413 |
T12 | 0.663 |
hERG | 0.102 |
Ames | 0.136 |
ROA | 0.652 |
SkinSen | 0.658 |
Carcinogencity | 0.183 |
EI | 0.834 |
Respiratory | 0.778 |
NR-Aromatase | 0.191 |
Antiviral | No |
Prediction | 0.922345 |