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[ CAS No. 144-68-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 144-68-3
Chemical Structure| 144-68-3
Structure of 144-68-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 144-68-3 ]

CAS No. :144-68-3 MDL No. :MFCD08435940
Formula : C40H56O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JKQXZKUSFCKOGQ-QAYBQHTQSA-N
M.W : 568.87 Pubchem ID :5280899
Synonyms :
Anchovyxanthin;Zeaxanthol;beta-Carotene-3,3'-diol;Xanthophyll 3

Calculated chemistry of [ 144-68-3 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.45
Num. rotatable bonds : 10
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 186.76
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 7.27
Log Po/w (XLOGP3) : 10.91
Log Po/w (WLOGP) : 10.55
Log Po/w (MLOGP) : 6.96
Log Po/w (SILICOS-IT) : 10.9
Consensus Log Po/w : 9.32

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -9.58
Solubility : 0.00000015 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble
Log S (Ali) : -11.72
Solubility : 0.0000000011 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -5.94
Solubility : 0.000652 mg/ml ; 0.00000115 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 6.78

Safety of [ 144-68-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 144-68-3 ]

* 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 [ 144-68-3 ]

[ 144-68-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 116-30-3 ]
  • [ 144-68-3 ]
  • [ 127-40-2 ]
  • [ 89673-72-3 ]
Reference: [1] Acta Chemica Scandinavica, 1996, vol. 50, # 7, p. 637 - 639
[2] Acta Chemica Scandinavica, 1996, vol. 50, # 7, p. 637 - 639
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