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[ CAS No. 52709-84-9 ] {[proInfo.proName]}

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Chemical Structure| 52709-84-9
Chemical Structure| 52709-84-9
Structure of 52709-84-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 52709-84-9 ]

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Product Details of [ 52709-84-9 ]

CAS No. :52709-84-9 MDL No. :MFCD00075146
Formula : C21H25N Boiling Point : -
Linear Structure Formula :- InChI Key :CSQPODPWWMOTIY-UHFFFAOYSA-N
M.W : 291.43 Pubchem ID :104289
Synonyms :

Calculated chemistry of [ 52709-84-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.38
Num. rotatable bonds : 8
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.21
TPSA : 23.79 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.12
Log Po/w (XLOGP3) : 6.92
Log Po/w (WLOGP) : 6.13
Log Po/w (MLOGP) : 4.93
Log Po/w (SILICOS-IT) : 6.66
Consensus Log Po/w : 5.75

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.88
Solubility : 0.000382 mg/ml ; 0.00000131 mol/l
Class : Moderately soluble
Log S (Ali) : -7.23
Solubility : 0.0000171 mg/ml ; 0.0000000587 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.21
Solubility : 0.00000178 mg/ml ; 0.0000000061 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.59

Safety of [ 52709-84-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52709-84-9 ]

* 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 [ 52709-84-9 ]

[ 52709-84-9 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 52709-84-9 ]
  • [ 59662-49-6 ]
  • 2
  • [ 52709-84-9 ]
  • [ 93972-09-9 ]
  • 3
  • [ 93972-16-8 ]
  • [ 52709-84-9 ]
  • 12
  • [ 52709-84-9 ]
  • 4'-Octyl-biphenyl-4-carboxylic acid 4-propyl-phenyl ester [ No CAS ]
  • 13
  • [ 52709-84-9 ]
  • 4'-Octyl-biphenyl-4-carboxylic acid 4-ethoxy-phenyl ester [ No CAS ]
  • 14
  • [ 52709-84-9 ]
  • 4'-Octyl-biphenyl-4-carboxylic acid 4-pentyl-phenyl ester [ No CAS ]
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