Chemoinformaics analysis of Ajoene
Molecular Weight | 234.411 | nRot | 8 |
Heavy Atom Molecular Weight | 220.299 | nRig | 3 |
Exact Molecular Weight | 234.021 | nRing | 0 |
Solubility: LogS | -1.776 | nHRing | 0 |
Solubility: LogP | 1.583 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 3 | APOL | 33.8671 |
nHD | 0 | BPOL | 21.0629 |
QED | 0.279 |
Synth | 5.586 |
Natural Product Likeliness | 1.315 |
NR-PPAR-gamma | 0.368 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.701 |
MDCK | 0.0000297 |
BBB | 0.318 |
PPB | 0.793579 |
VDSS | 0.907 |
FU | 0.028026 |
CYP1A2-inh | 0.072 |
CYP1A2-sub | 0.258 |
CYP2c19-inh | 0.244 |
CYP2c19-sub | 0.779 |
CYP2c9-inh | 0.073 |
CYP2c9-sub | 0.906 |
CYP2d6-inh | 0.483 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.636 |
CYP3a4-sub | 0.222 |
CL | 10.905 |
T12 | 0.843 |
hERG | 0.002 |
Ames | 0.962 |
ROA | 0.095 |
SkinSen | 0.96 |
Carcinogencity | 0.893 |
EI | 0.992 |
Respiratory | 0.968 |
NR-Aromatase | 0.143 |
Antiviral | No |
Prediction | 0.928754 |