Chemoinformaics analysis of Sorbic acid
Molecular Weight | 112.128 | nRot | 2 |
Heavy Atom Molecular Weight | 104.064 | nRig | 6 |
Exact Molecular Weight | 112.052 | nRing | 0 |
Solubility: LogS | -0.683 | nHRing | 0 |
Solubility: LogP | 1.202 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 16.9583 |
nHD | 1 | BPOL | 8.89366 |
QED | 0.685 |
Synth | 1.609 |
Natural Product Likeliness | 0.825 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.083 |
CACO-2 | -4.25 |
MDCK | 0.0000206 |
BBB | 0.173 |
PPB | 0.404838 |
VDSS | 2.834 |
FU | 0.526063 |
CYP1A2-inh | 0.667 |
CYP1A2-sub | 0.363 |
CYP2c19-inh | 0.374 |
CYP2c19-sub | 0.217 |
CYP2c9-inh | 0.098 |
CYP2c9-sub | 0.638 |
CYP2d6-inh | 0.204 |
CYP2d6-sub | 0.547 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.326 |
CL | 13.579 |
T12 | 0.883 |
hERG | 0.049 |
Ames | 0.059 |
ROA | 0.36 |
SkinSen | 0.889 |
Carcinogencity | 0.44 |
EI | 0.99 |
Respiratory | 0.045 |
NR-Aromatase | 0.081 |
Antiviral | No |
Prediction | 0.943861 |