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[ CAS No. 54571-67-4 ] {[proInfo.proName]}

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Chemical Structure| 54571-67-4
Chemical Structure| 54571-67-4
Structure of 54571-67-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 54571-67-4 ]

CAS No. :54571-67-4 MDL No. :MFCD00066984
Formula : C5H6NNaO3 Boiling Point : -
Linear Structure Formula :- InChI Key :CRPCXAMJWCDHFM-UHFFFAOYSA-M
M.W : 151.10 Pubchem ID :23666346
Synonyms :

Calculated chemistry of [ 54571-67-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.78
TPSA : 69.23 ?2

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) : -7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.78
Log Po/w (XLOGP3) : -0.77
Log Po/w (WLOGP) : -2.37
Log Po/w (MLOGP) : -0.93
Log Po/w (SILICOS-IT) : -0.08
Consensus Log Po/w : -2.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.23
Solubility : 89.9 mg/ml ; 0.595 mol/l
Class : Very soluble
Log S (Ali) : -0.21
Solubility : 94.0 mg/ml ; 0.622 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.04
Solubility : 139.0 mg/ml ; 0.923 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 54571-67-4 ]

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