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[ CAS No. 6683-92-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 6683-92-7
Chemical Structure| 6683-92-7
Chemical Structure| 6683-92-7
Structure of 6683-92-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6683-92-7 ]

CAS No. :6683-92-7 MDL No. :MFCD00027142
Formula : C11H14O Boiling Point : -
Linear Structure Formula :- InChI Key :NFKAWBGFIMBUMB-UHFFFAOYSA-N
M.W : 162.23 Pubchem ID :81188
Synonyms :

Calculated chemistry of [ 6683-92-7 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.84
TPSA : 17.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 2.27
Log Po/w (WLOGP) : 2.6
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 3.21
Consensus Log Po/w : 2.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.673 mg/ml ; 0.00415 mol/l
Class : Soluble
Log S (Ali) : -2.27
Solubility : 0.881 mg/ml ; 0.00543 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0188 mg/ml ; 0.000116 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 6683-92-7 ]

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

Application In Synthesis of [ 6683-92-7 ]

* 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 [ 6683-92-7 ]
  • Downstream synthetic route of [ 6683-92-7 ]

[ 6683-92-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6683-92-7 ]
  • [ 77989-11-8 ]
  • [ 77989-10-7 ]
  • [ 77989-15-2 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, p. 1681 - 1685
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