Chemoinformaics analysis of Allicin.
Molecular Weight | 162.279 | nRot | 5 |
Heavy Atom Molecular Weight | 152.199 | nRig | 2 |
Exact Molecular Weight | 162.017 | nRing | 0 |
Solubility: LogS | -1.556 | nHRing | 0 |
Solubility: LogP | 1.325 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 23.2899 |
nHD | 0 | BPOL | 14.5901 |
QED | 0.349 |
Synth | 5.675 |
Natural Product Likeliness | -0.033 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.074 |
Pgp-sub | 0.005 |
HIA | 0.005 |
CACO-2 | -4.746 |
MDCK | 0.0000344 |
BBB | 0.512 |
PPB | 0.78124 |
VDSS | 0.853 |
FU | 0.0360646 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.447 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.797 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.872 |
CYP2d6-inh | 0.098 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.079 |
CYP3a4-sub | 0.247 |
CL | 10.372 |
T12 | 0.774 |
hERG | 0.005 |
Ames | 0.955 |
ROA | 0.381 |
SkinSen | 0.945 |
Carcinogencity | 0.851 |
EI | 0.994 |
Respiratory | 0.938 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.973242 |