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[ CAS No. 64039-28-7 ] {[proInfo.proName]}

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Chemical Structure| 64039-28-7
Chemical Structure| 64039-28-7
Structure of 64039-28-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 64039-28-7 ]

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Product Details of [ 64039-28-7 ]

CAS No. :64039-28-7 MDL No. :MFCD01694098
Formula : C8H9NaO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :AFIQQQWSAQPUQO-UHFFFAOYSA-N
M.W : 208.14 Pubchem ID :23703987
Synonyms :

Calculated chemistry of [ 64039-28-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.32
TPSA : 79.57 ?2

Pharmacokinetics

GI absorption : High
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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.29
Log Po/w (XLOGP3) : 0.49
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : -1.11
Log Po/w (SILICOS-IT) : 1.65
Consensus Log Po/w : -2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.69
Solubility : 4.25 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 3.87 mg/ml ; 0.0186 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.08
Solubility : 1.74 mg/ml ; 0.00838 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.87

Safety of [ 64039-28-7 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:
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