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[ CAS No. 3054-47-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3054-47-5
Chemical Structure| 3054-47-5
Structure of 3054-47-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 3054-47-5 ]

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Product Details of [ 3054-47-5 ]

CAS No. :3054-47-5 MDL No. :MFCD09952588
Formula : C12H19N3O7S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 349.36 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 3054-47-5 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.58
Num. rotatable bonds : 13
Num. H-bond acceptors : 8.0
Num. H-bond donors : 5.0
Molar Refractivity : 79.84
TPSA : 201.19 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -11.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.89
Log Po/w (XLOGP3) : -4.35
Log Po/w (WLOGP) : -1.86
Log Po/w (MLOGP) : -4.33
Log Po/w (SILICOS-IT) : -1.02
Consensus Log Po/w : -2.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : 1.59
Solubility : 13700.0 mg/ml ; 39.1 mol/l
Class : Highly soluble
Log S (Ali) : 0.74
Solubility : 1910.0 mg/ml ; 5.47 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.39
Solubility : 141.0 mg/ml ; 0.404 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.69

Safety of [ 3054-47-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3054-47-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 3054-47-5 ]
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