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[ CAS No. 4783-68-0 ] {[proInfo.proName]}

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Chemical Structure| 4783-68-0
Chemical Structure| 4783-68-0
Structure of 4783-68-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 4783-68-0 ]

CAS No. :4783-68-0 MDL No. :MFCD00047432
Formula : C11H9NO Boiling Point : No data available
Linear Structure Formula :- InChI Key :MEAAWTRWNWSLPF-UHFFFAOYSA-N
M.W : 171.20 Pubchem ID :78510
Synonyms :

Calculated chemistry of [ 4783-68-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.75
TPSA : 22.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 2.39
Log Po/w (WLOGP) : 2.87
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.188 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.547 mg/ml ; 0.00319 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.28
Solubility : 0.00905 mg/ml ; 0.0000528 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.01

Safety of [ 4783-68-0 ]

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

Application In Synthesis of [ 4783-68-0 ]

* 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.

  • Downstream synthetic route of [ 4783-68-0 ]

[ 4783-68-0 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7194-78-7 ]
  • [ 4783-68-0 ]
  • (3-bromophenyl)(2-(pyridin-2-yloxy)phenyl)methanone [ No CAS ]
  • 2
  • [ 26767-16-8 ]
  • [ 4783-68-0 ]
  • (2-bromophenyl)(2-(pyridin-2-yloxy)phenyl)methanone [ No CAS ]
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