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[ CAS No. 488-23-3 ] {[proInfo.proName]}

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Chemical Structure| 488-23-3
Chemical Structure| 488-23-3
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Product Citations

Product Citations

Amarawan Intasiri ; Siena E. Illa ; Supadach Prertprawnon , et al. DOI:

Abstract: The parallel artificial membrane permeability assay (PAMPA) is widely used for estimating biomembrane permeabilities of experimental drugs in . However, there are few reports of studies using PAMPA to measure membrane permeabilities of chemicals of environmental concern (CECs) outside the pharmaceutical domain, many of which differ substantially from drugs in their physicochemical properties. We applied PAMPA methods simulating gastrointestinal (PAMPA-GIT) and blood-brain barrier (PAMPA-BBB) membranes under consistent conditions to 51 CECs, including some pharmaceuticals. A backward stepwise multivariate linear regression was implemented to explore the correlation between the differences of measured permeabilities from PAMPA-GIT and PAMPA-BBB and Abraham solute descriptors. In addition, a previously reported in silico model was evaluated by comparing predicted and measured permeability results. PAMPA-GIT and PAMPA-BBB experimental permeability results agreed relatively well. The backward stepwise multivariate linear regression identified excess molar refraction and polarizability to be significant at the 0.10 level in predicting the differences between PAMPA-GIT and PAMPA-BBB. The in silico model performed well – with predicted permeability of most compounds within two-fold of experimentally measured values. We found that CECs pose experimental challenges to the PAMPA method in terms of having lower solubility and lower stability compared to most drugs.

Keywords: PAMPA ; Blood-brain barrier ; Gastrointestinal tract ; Permeability ; Chemicals of environmental concern

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Product Details of [ 488-23-3 ]

CAS No. :488-23-3 MDL No. :MFCD00008521
Formula : C10H14 Boiling Point : -
Linear Structure Formula :- InChI Key :UOHMMEJUHBCKEE-UHFFFAOYSA-N
M.W : 134.22 Pubchem ID :10263
Synonyms :

Calculated chemistry of [ 488-23-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.31
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.42
Log Po/w (XLOGP3) : 4.0
Log Po/w (WLOGP) : 2.92
Log Po/w (MLOGP) : 4.47
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.51

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.031 mg/ml ; 0.000231 mol/l
Class : Soluble
Log S (Ali) : -3.7
Solubility : 0.0267 mg/ml ; 0.000199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.0164 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.0

Safety of [ 488-23-3 ]

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

Application In Synthesis of [ 488-23-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 488-23-3 ]

[ 488-23-3 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 488-23-3 ]
  • [ 36321-73-0 ]
  • 2
  • [ 488-23-3 ]
  • [ 40101-36-8 ]
  • [ 36321-73-0 ]
  • 3
  • [ 36321-73-0 ]
  • [ 10034-85-2 ]
  • red phosphorus [ No CAS ]
  • [ 488-23-3 ]
  • 4
  • [ 381-98-6 ]
  • [ 488-23-3 ]
  • [ 1219921-42-2 ]
  • 5
  • [ 16957-70-3 ]
  • [ 488-23-3 ]
  • 3-ethyl-2,4,5,6,7-pentamethyl-2,3-dihydro-1H-inden-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% One equivalent of oxalyl chloride (26.5 g, 208 mmol) was addedto a 2 L reaction vessel containing one equivalent of (E)-<strong>[16957-70-3]2-methylpent-2-enoic acid</strong> (23.9 g, 208 mmol) in DCM (500 mL) under aflow of N2. While stirring, five drops of dry DMF were added intothe mixture resulting in effervescence. The reaction mixture wasleft stirring for 2 h. Then, the reaction was cooled to 8 C andallowed to equilibrate. 1.1 equivalents of aluminium trichloride(30.6 g, 230 mmol) was added, under a flow of N2, to the reactor.The reaction mixture changed in colour from a pale yellow to adeep orange almost instantly. 0.9 equivalents of 1,2,3,4-tetramethylbenzene(25.0 g, 176 mmol) was diluted in DCM (100 mL)and transferred to an addition funnel. This mixture was added tothe reaction vessel dropwise over 15 min where a colour changefrom deep orange to blood red was observed. The solution wasthen left to stir for 4 h, after which a 1:1 mixture of conc. HCland ice (200 mL) was added slowly to quench the reaction. Thereaction mixture changed colour from blood red to a light orangeduring this work-up. The product was extracted with DCM(3 100 mL) and the combined organic layers were washed withdeionised water (3 100 mL) before being dried using anhydrousMgSO4. This was filtered and the DCM solvent was removed in vacuo to afford (3-EtInd)O as a beige solid in 100percent yield (41.8 g,214 mmol). Colourless crystals suitable for a single crystal X-raydiffraction study were grown from a hexanes solution at 5 C. 1HNMR (400 MHz, CDCl3, 25C): d (ppm) 0.56 (t, 3H, 3JHH = 7.5 Hz,Me), 1.27 (d, 3H, 3JHH = 7.2 Hz, Me), 1.763 (m, 2H, CH2), 2.23 (s,3H, Ar-Me), 2.28 (s, 3H, Ar-Me), 2.28 (s, 3H, Ar-Me), 2.62 (s, 3H,Ar-Me), 2.74 (dq, 1H, 3JHH = 7.2 Hz, CH), 3.45 (m, 1H, CH). 13C{1H}NMR (101 MHz, CDCl3, 25 C): d (ppm) 9.9 (Me), 11.0 (Me), 13.8(Ar-Me), 15.2 (Ar?Me), 15.4 (Ar-Me), 16.8 (Ar-Me), 23.9 (CH2),41.4 (CH), 48.1 (CH), 130.1 (Ar), 131.1 (Ar), 133.4 (Ar), 134.9 (Ar),141.4 (Ar), 152.7 (Ar), 209.7 (CO). MS (ESI): Calculated231.17434; Found: 231.17446. CHN Anal. (percent): Expected: C 83.43,H 9.63; Found: C 83.53, H 9.75. IR (cm1): 1691.52 (COstretching). X-ray parameters: C16H22O, M = 230.33 g/mol,Triclinic, P1, a = 5.2601(2) A, b = 8.7982(3) A, c = 15.0482(6) A,a = 74.690(1), b = 85.558(2), c = 78.454(2), V = 657.89(4) A3,Z = 2, l = 0.07 mm1, R = 0.056 and CCDC number: 1472636.
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