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[ CAS No. 824-79-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 824-79-3
Chemical Structure| 824-79-3
Structure of 824-79-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 824-79-3 ]

CAS No. :824-79-3 MDL No. :MFCD00013136
Formula : C7H7NaO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :KFZUDNZQQCWGKF-UHFFFAOYSA-M
M.W : 178.18 Pubchem ID :2723791
Synonyms :

Calculated chemistry of [ 824-79-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.73
TPSA : 59.34 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : -11.51
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 2.1
Log Po/w (MLOGP) : 1.6
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : -1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.07 mg/ml ; 0.00601 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 0.808 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 1.09 mg/ml ; 0.00612 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 824-79-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:
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