OSCs | MF | ChS | RT (min) | HIA% | BBBP | pKa1 (acidic) | pKa2 (basic) | RB | TPSA | Tm | TE |
---|---|---|---|---|---|---|---|---|---|---|---|
S-allyl-l-cysteine | C6H11NO2S | 3.93 | 81.972 | No | 2.53 | 9.14 | 5 | 88.62 | 7.758 | 6.222 | |
Alliin | C6H11NO3S | 3.71 | 73.041 | No | 1.84 | 8.45 | 5 | 99.60 | 8.386 | 11.192 | |
Diallyl disulfide | C6H10S2 | 16.68 | 98.169 | Yes | b | b | 5 | 50.60 | 6.75 | 3.512 | |
E-Ajoene | C9H14OS3 | 7.46 | 99.314 | No | 14.9 | b | 8 | 86.88 | 16.744 | 10.291 | |
Z-Ajoene | C9H14OS3 | 7.41 | 99.314 | No | 14.9 | b | 8 | 86.88 | 13.945 | 10.421 | |
Diallyl sulfide | C6H10S | 9.71 | 100.000 | Yes | b | b | 4 | 25.30 | 6.067 | 3.223 | |
Allicin | C6H10OS2 | 5.06 | 98.312 | Yes | b | b | 5 | 61.58 | 6.92 | 6.924 | |
Diallyl Trisulfide | C6H10S3 | 25.6 | 98.996 | Yes | b | b | 6 | 75.90 | 8.334 | 3.549 |