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[ CAS No. 550-24-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 550-24-3
Chemical Structure| 550-24-3
Structure of 550-24-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 550-24-3 ]

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Product Details of [ 550-24-3 ]

CAS No. :550-24-3 MDL No. :MFCD00016369
Formula : C17H26O4 Boiling Point : -
Linear Structure Formula :C6H(OH)2O2(CH2)10CH3 InChI Key :IRSFLDGTOHBADP-UHFFFAOYSA-N
M.W : 294.39 Pubchem ID :3218
Synonyms :
Emberine;NSC 91874;Embelic acid
Chemical Name :2,5-Dihydroxy-3-undecylcyclohexa-2,5-diene-1,4-dione

Calculated chemistry of [ 550-24-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.65
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.31
TPSA : 74.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.29
Log Po/w (XLOGP3) : 5.42
Log Po/w (WLOGP) : 4.31
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 4.15
Consensus Log Po/w : 3.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.42
Solubility : 0.0112 mg/ml ; 0.000038 mol/l
Class : Moderately soluble
Log S (Ali) : -6.74
Solubility : 0.0000533 mg/ml ; 0.000000181 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.32
Solubility : 0.014 mg/ml ; 0.0000475 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.66

Safety of [ 550-24-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 550-24-3 ]

* 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.

  • Upstream synthesis route of [ 550-24-3 ]
  • Downstream synthetic route of [ 550-24-3 ]

[ 550-24-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 112-16-3 ]
  • [ 550-24-3 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 74
  • 2
  • [ 775350-90-8 ]
  • [ 550-24-3 ]
Reference: [1] Yakugaku Zasshi, 1940, vol. 60, p. 105,113; dtsch. Ref. S. 34, 37[2] Chem.Abstr., 1940, p. 5070
[3] Yakugaku Zasshi, 1940, vol. 60, p. 650,658[4] Yakugaku Zasshi, 1941, vol. 61, p. engl. Ref. S. 1, 5[5] Chem.Abstr., 1942, p. 83
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