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[ CAS No. 4894-75-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4894-75-1
Chemical Structure| 4894-75-1
Structure of 4894-75-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4894-75-1 ]

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Product Details of [ 4894-75-1 ]

CAS No. :4894-75-1 MDL No. :MFCD00001641
Formula : C12H14O Boiling Point : -
Linear Structure Formula :- InChI Key :YKAYMASDSHFOGI-UHFFFAOYSA-N
M.W : 174.24 Pubchem ID :78605
Synonyms :

Calculated chemistry of [ 4894-75-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.53
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 2.3
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.64
Solubility : 0.395 mg/ml ; 0.00227 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 0.881 mg/ml ; 0.00505 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0334 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.33

Safety of [ 4894-75-1 ]

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

Application In Synthesis of [ 4894-75-1 ]

* 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 [ 4894-75-1 ]

[ 4894-75-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4894-75-1 ]
  • [ 91495-75-9 ]
  • 2
  • [ 14447-15-5 ]
  • [ 4894-75-1 ]
  • 2-amino-6-phenyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid propyl ester [ No CAS ]
  • 3
  • [ 14447-15-5 ]
  • [ 4894-75-1 ]
  • 2-(3-cyclopentylpropanamido)-6-phenyl-4,5,6,7-tetrahydro-benzo-[b]thiophene-3-carboxylic acid propyl ester [ No CAS ]
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