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[ CAS No. 825652-02-6 ]

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Chemical Structure| 825652-02-6
Chemical Structure| 825652-02-6
Structure of 825652-02-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 825652-02-6 ]

CAS No. :825652-02-6 MDL No. :MFCD10565653
Formula : C10H9NaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :QHVRFNCHOMKXQP-UHFFFAOYSA-M
M.W :264.23 g/mol Pubchem ID :23676760
Synonyms :

Calculated chemistry of [ 825652-02-6 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 57.03
TPSA : 95.04 Ų

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) : -8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.75
Log Po/w (XLOGP3) : -0.2
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 0.77
Consensus Log Po/w : -0.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 5.02 mg/ml ; 0.019 mol/l
Class : Very soluble
Log S (Ali) : -1.34
Solubility : 12.1 mg/ml ; 0.0458 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.368 mg/ml ; 0.00139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.12

Safety of [ 825652-02-6 ]

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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