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[ CAS No. 114772-34-8 ]

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3d Animation Molecule Structure of 114772-34-8
Chemical Structure| 114772-34-8
Chemical Structure| 114772-34-8
Structure of 114772-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114772-34-8 ]

CAS No. :114772-34-8 MDL No. :MFCD03453661
Formula : C15H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IHNIAWHITVGYJJ-UHFFFAOYSA-N
M.W :226.27 Pubchem ID :1393873
Synonyms :

Calculated chemistry of [ 114772-34-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.13
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 68.12
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.76
Log Po/w (XLOGP3) : 4.38
Log Po/w (WLOGP) : 3.45
Log Po/w (MLOGP) : 3.67
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.33
Solubility : 0.0107 mg/ml ; 0.0000471 mol/l
Class : Moderately soluble
Log S (Ali) : -4.65
Solubility : 0.00508 mg/ml ; 0.0000225 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.000932 mg/ml ; 0.00000412 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.97

Safety of [ 114772-34-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 114772-34-8 ]

* 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 [ 114772-34-8 ]
  • Downstream synthetic route of [ 114772-34-8 ]

[ 114772-34-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 114772-34-8 ]
  • [ 114772-40-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 15, p. 2172 - 2181
  • 2
  • [ 114772-34-8 ]
  • [ 144701-48-4 ]
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 1, p. 81 - 85
[2] Patent: CN104768936, 2017, B,
[3] Patent: CN104768936, 2017, B,
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