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[ CAS No. 21414-41-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 21414-41-5
Chemical Structure| 21414-41-5
Structure of 21414-41-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21414-41-5 ]

CAS No. :21414-41-5 MDL No. :MFCD08460269
Formula : C12H23NO10S3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 437.51 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 21414-41-5 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.92
Num. rotatable bonds : 10
Num. H-bond acceptors : 11.0
Num. H-bond donors : 5.0
Molar Refractivity : 94.59
TPSA : 236.07 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.82
Log Po/w (XLOGP3) : -2.07
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : -2.77
Log Po/w (SILICOS-IT) : -2.77
Consensus Log Po/w : -1.33

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -0.59
Solubility : 113.0 mg/ml ; 0.258 mol/l
Class : Very soluble
Log S (Ali) : -2.36
Solubility : 1.91 mg/ml ; 0.00436 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.83
Solubility : 2970.0 mg/ml ; 6.79 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.87

Safety of [ 21414-41-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21414-41-5 ]

* 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 [ 21414-41-5 ]
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