| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 23rd, 2004 | 25 | No |
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CAS Numbers: 115897-54-6 , 67914-86-7 , [67914-86-7]
2- -2- -1,3-DIOXALANE-4-YLMETHYLMETHANESULFONATE
2-(2,4-Dichlorophenyl)-2-(1,2,4-triazol-1-yl methyl)-1,3-dioxalane-4-yl methyl methane sulfonate
2-(2,4-Dichlorophenyl)-2-(1,2,4-triazol-1-yl methyl)-1,3-dioxolane-4-yl methyl methane sulfonate
cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl methanesulphonate
cis-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolane-4-methanol methanesulfonate
cis-[2-(2,4-Dichlorophenyl)-2-(1,2,4-triazol-1-yl-methyl)-1,3-dioxolan-4-yl]methyl methanesulphonate
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.56 | -4.67 | -24.07 | 0 | 8 | 0 | 92 | 408.263 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP3A4-3-E | Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic | Eukaryotes | 7700 | 0.29 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 3500 | 0.31 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.