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[ CAS No. 95235-30-6 ] {[proInfo.proName]}

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Chemical Structure| 95235-30-6
Chemical Structure| 95235-30-6
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Product Citations

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Mourot-Bousquenaud, Melanie ; Langonne, Isabelle ; Buchheit, Maurane , et al. DOI: PubMed ID:

Abstract: Bisphenol (BP-)A is a chem. used in Europe to produce polycarbonate plastics and or as color developer in thermal paper. Due to its toxicity, BPA presence was restricted by European regulations. Therefore, substitute chems. are replacing BPA. To assess the allergenic sensitizing potential of 27 substitutes to BPA used in the industry. The expression of two costimulatory mols. and six cytokines were analyzed by flow cytometry in mouse bone marrow-derived dendritic cells (BMDCs) exposed to the chems. All substances except one induced overexpression of at least one receptor and were thus identified as having allergenic sensitizing potential. Based on the BMDC model, they were classified as extreme (1 out of 27), strong (20 out of 27) and moderate (5 out of 27) sensitizers. BPA was classified as a moderate sensitizer and BPF was the only substitute classified as a non-sensitizer. The more potent substitutes induced more than 2-fold secretion of CCL3, CCL4 and/or CCL5 by dendritic cells. Most of the BPA substitutes tested in this study have an allergenic sensitizing potential; 24 of them being more potent than BPA itself. Only BPE, BPF and 2,4-BPS appeared to be weaker sensitizers than BPA.

Keywords: allergenic sensitization ; Bisphenol A substitutes ; bone marrow-derived dendritic cells ; immunotoxicology

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Product Details of [ 95235-30-6 ]

CAS No. :95235-30-6 MDL No. :MFCD01861244
Formula : C15H16O4S Boiling Point : -
Linear Structure Formula :- InChI Key :ZTILAOCGFRDHBH-UHFFFAOYSA-N
M.W : 292.35 Pubchem ID :9904141
Synonyms :

Calculated chemistry of [ 95235-30-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.51
TPSA : 71.98 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 4.09
Log Po/w (MLOGP) : 2.66
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0538 mg/ml ; 0.000184 mol/l
Class : Soluble
Log S (Ali) : -4.2
Solubility : 0.0186 mg/ml ; 0.0000636 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.82
Solubility : 0.00442 mg/ml ; 0.0000151 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.14

Safety of [ 95235-30-6 ]

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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