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[ CAS No. 4388-56-1 ] {[proInfo.proName]}

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Chemical Structure| 4388-56-1
Chemical Structure| 4388-56-1
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Product Details of [ 4388-56-1 ]

CAS No. :4388-56-1 MDL No. :MFCD06209471
Formula : C6H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :OMRKVBGGCFPFQR-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :13030227
Synonyms :

Calculated chemistry of [ 4388-56-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.78
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : -0.28
Log Po/w (WLOGP) : 0.22
Log Po/w (MLOGP) : -0.44
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 62.1 mg/ml ; 0.425 mol/l
Class : Very soluble
Log S (Ali) : -0.43
Solubility : 54.1 mg/ml ; 0.37 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.12
Solubility : 110.0 mg/ml ; 0.755 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 4388-56-1 ]

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 [ 4388-56-1 ]

* 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 [ 4388-56-1 ]
  • Downstream synthetic route of [ 4388-56-1 ]

[ 4388-56-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 124-38-9 ]
  • [ 37610-80-3 ]
  • [ 4388-56-1 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, p. 5715
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