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[ CAS No. 515-42-4 ] {[proInfo.proName]}

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Chemical Structure| 515-42-4
Chemical Structure| 515-42-4
Structure of 515-42-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 515-42-4 ]

CAS No. :515-42-4 MDL No. :MFCD00065179
Formula : C6H5NaO3S Boiling Point : -
Linear Structure Formula :- InChI Key :MZSDGDXXBZSFTG-UHFFFAOYSA-M
M.W : 180.16 Pubchem ID :517327
Synonyms :
Chemical Name :Sodium benzenesulfonate

Calculated chemistry of [ 515-42-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 34.45
TPSA : 65.58 ?2

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) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.73
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.09
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : -0.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.3
Solubility : 9.01 mg/ml ; 0.05 mol/l
Class : Very soluble
Log S (Ali) : -0.94
Solubility : 20.7 mg/ml ; 0.115 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.73
Solubility : 3.32 mg/ml ; 0.0185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 515-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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