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[ CAS No. 127106-71-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127106-71-2
Chemical Structure| 127106-71-2
Structure of 127106-71-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127106-71-2 ]

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Product Details of [ 127106-71-2 ]

CAS No. :127106-71-2 MDL No. :MFCD01076286
Formula : C15H20N2O6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HTDDLFNQWIQXQX-NSHDSACASA-N
M.W : 324.33 Pubchem ID :2761595
Synonyms :

Calculated chemistry of [ 127106-71-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 9
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.97
TPSA : 121.45 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 1.29
Log Po/w (SILICOS-IT) : -0.04
Consensus Log Po/w : 1.62

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.89
Solubility : 0.421 mg/ml ; 0.0013 mol/l
Class : Soluble
Log S (Ali) : -4.47
Solubility : 0.0111 mg/ml ; 0.0000341 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.375 mg/ml ; 0.00116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.0

Safety of [ 127106-71-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:
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