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[ CAS No. 482-45-1 ] {[proInfo.proName]}

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Chemical Structure| 482-45-1
Chemical Structure| 482-45-1
Structure of 482-45-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 482-45-1 ]

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Product Details of [ 482-45-1 ]

CAS No. :482-45-1 MDL No. :MFCD00272155
Formula : C16H14O4 Boiling Point : -
Linear Structure Formula :C11H2O3(C5H12O) InChI Key :IGWDEVSBEKYORK-UHFFFAOYSA-N
M.W : 270.28 Pubchem ID :68081
Synonyms :
Chemical Name :4-((3-Methylbut-2-en-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one

Calculated chemistry of [ 482-45-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.19
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.5
TPSA : 52.58 ?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 : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.88
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 3.99
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0297 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (Ali) : -4.21
Solubility : 0.0165 mg/ml ; 0.000061 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.51
Solubility : 0.000833 mg/ml ; 0.00000308 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.24

Safety of [ 482-45-1 ]

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:

Application In Synthesis of [ 482-45-1 ]

* 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.

  • Upstream synthesis route of [ 482-45-1 ]
  • Downstream synthetic route of [ 482-45-1 ]

[ 482-45-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 486-60-2 ]
  • [ 870-63-3 ]
  • [ 482-45-1 ]
Reference： [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 8, p. 1604 - 1610
[2] Chemische Berichte, 1939, vol. 72, p. 52
[3] Transactions of the Bose Research Institute (Calcutta), 23 <1959/60) 55,
[4] European Journal of Medicinal Chemistry, 2018, vol. 152, p. 274 - 282
  • 2
  • [ 484-20-8 ]
  • [ 482-45-1 ]
Reference： [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 8, p. 1604 - 1610
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