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[ CAS No. 31906-04-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 31906-04-4
Chemical Structure| 31906-04-4
Chemical Structure| 31906-04-4
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Product Details of [ 31906-04-4 ]

CAS No. :31906-04-4 MDL No. :MFCD00019423
Formula : C13H22O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ORMHZBNNECIKOH-UHFFFAOYSA-N
M.W : 210.31 Pubchem ID :91604
Synonyms :

Calculated chemistry of [ 31906-04-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.77
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.42
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 2.9 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (Ali) : -2.06
Solubility : 1.84 mg/ml ; 0.00877 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.48
Solubility : 0.688 mg/ml ; 0.00327 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.49

Safety of [ 31906-04-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P305+P351+P338-P312-P332+P313-P337+P313 UN#:N/A
Hazard Statements:H302-H316-H320 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 31906-04-4 ]

* 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 [ 31906-04-4 ]
  • Downstream synthetic route of [ 31906-04-4 ]

[ 31906-04-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 40267-53-6 ]
  • [ 31906-04-4 ]
Reference: [1] Chemistry Letters, 1986, p. 157 - 160
[2] Chemistry Letters, 1986, p. 157 - 160
  • 2
  • [ 543-39-5 ]
  • [ 107-02-8 ]
  • [ 31906-04-4 ]
Reference: [1] Chemistry Letters, 1986, p. 157 - 160
  • 3
  • [ 68759-12-6 ]
  • [ 31906-04-4 ]
Reference: [1] Chemistry Letters, 1986, p. 157 - 160
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