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[ CAS No. 17278-73-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 17278-73-8
Chemical Structure| 17278-73-8
Chemical Structure| 17278-73-8
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Product Details of [ 17278-73-8 ]

CAS No. :17278-73-8 MDL No. :
Formula : C14H28O3 Boiling Point : -
Linear Structure Formula :- InChI Key :KNFJWKJXKURGQU-UHFFFAOYSA-N
M.W : 244.37 Pubchem ID :13111890
Synonyms :

Calculated chemistry of [ 17278-73-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 12
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.35
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
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) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 4.35
Log Po/w (WLOGP) : 3.74
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.65
Consensus Log Po/w : 3.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.121 mg/ml ; 0.000497 mol/l
Class : Soluble
Log S (Ali) : -5.27
Solubility : 0.0013 mg/ml ; 0.00000533 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.57
Solubility : 0.0653 mg/ml ; 0.000267 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.58

Safety of [ 17278-73-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 17278-73-8 ]

* 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 [ 17278-73-8 ]
  • Downstream synthetic route of [ 17278-73-8 ]

[ 17278-73-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 544-63-8 ]
  • [ 2034-56-2 ]
  • [ 17278-74-9 ]
  • [ 17278-73-8 ]
  • [ 82177-86-4 ]
Reference: [1] Advanced Synthesis and Catalysis, 2005, vol. 347, # 7-8, p. 1090 - 1098
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