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[ CAS No. 25163-98-8 ] {[proInfo.proName]}

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Chemical Structure| 25163-98-8
Chemical Structure| 25163-98-8
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Product Details of [ 25163-98-8 ]

CAS No. :25163-98-8 MDL No. :MFCD00483662
Formula : C13H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :OPHIINOMBFPLBL-UHFFFAOYSA-N
M.W : 217.26 Pubchem ID :2759384
Synonyms :

Calculated chemistry of [ 25163-98-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 66.43
TPSA : 38.66 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.87
Log Po/w (XLOGP3) : 3.16
Log Po/w (WLOGP) : 2.02
Log Po/w (MLOGP) : 2.85
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 2.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.26
Solubility : 0.12 mg/ml ; 0.000553 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0495 mg/ml ; 0.000228 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.89
Solubility : 0.0277 mg/ml ; 0.000128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 25163-98-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25163-98-8 ]

* 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 [ 25163-98-8 ]
  • Downstream synthetic route of [ 25163-98-8 ]

[ 25163-98-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 1466-83-7 ]
  • [ 25163-98-8 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 35, p. 4771 - 4774
[2] Journal of the American Chemical Society, 2014, vol. 136, # 51, p. 17869 - 17881
[3] Journal of Organic Chemistry, 2014, vol. 79, # 4, p. 1542 - 1554
[4] Synthesis, 1979, p. 230 - 232
[5] Zeitschrift fuer Chemie (Stuttgart, Germany), 1988, vol. 28, # 12, p. 439 - 440
[6] Helvetica Chimica Acta, 1994, vol. 77, # 5, p. 1423 - 1429
[7] Journal of Organic Chemistry, 1996, vol. 61, # 12, p. 4080 - 4086
[8] Tetrahedron, 1984, vol. 40, # 11, p. 1995 - 2002
[9] Protein and Peptide Letters, 2010, vol. 17, # 4, p. 419 - 422
[10] Tetrahedron, 2012, vol. 68, # 4, p. 977 - 981
[11] Chemical Communications, 2012, vol. 48, # 37, p. 4411 - 4413
[12] Organic Letters, 2014, vol. 16, # 5, p. 1326 - 1329
[13] European Journal of Organic Chemistry, 2014, vol. 2014, # 32, p. 7104 - 7108
[14] Journal of Organic Chemistry, 2018, vol. 83, # 2, p. 644 - 655
  • 2
  • [ 1466-83-7 ]
  • [ 25163-98-8 ]
Reference: [1] Synthesis, 1982, # 3, p. 191 - 193
[2] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 7, p. 907 - 912
  • 3
  • [ 1466-83-7 ]
  • [ 25163-98-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 7, p. 907 - 912
[2] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 7, p. 907 - 912
  • 4
  • [ 98-88-4 ]
  • [ 25163-98-8 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 4, p. 1542 - 1554
[2] European Journal of Organic Chemistry, 2014, vol. 2014, # 32, p. 7104 - 7108
[3] Journal of the American Chemical Society, 2014, vol. 136, # 51, p. 17869 - 17881
  • 5
  • [ 328-39-2 ]
  • [ 25163-98-8 ]
Reference: [1] Journal of Organic Chemistry, 2014, vol. 79, # 4, p. 1542 - 1554
[2] European Journal of Organic Chemistry, 2014, vol. 2014, # 32, p. 7104 - 7108
[3] Journal of the American Chemical Society, 2014, vol. 136, # 51, p. 17869 - 17881
  • 6
  • [ 132353-23-2 ]
  • [ 25163-98-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 7, p. 907 - 912
  • 7
  • [ 65-85-0 ]
  • [ 25163-98-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 7, p. 907 - 912
  • 8
  • [ 132353-23-2 ]
  • [ 25163-98-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 7, p. 907 - 912
  • 9
  • [ 65-85-0 ]
  • [ 25163-98-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2012, vol. 60, # 7, p. 907 - 912
  • 10
  • [ 98-88-4 ]
  • [ 328-39-2 ]
  • [ 25163-98-8 ]
Reference: [1] Chemical Communications, 2017, vol. 53, # 35, p. 4771 - 4774
  • 11
  • [ 14618-10-1 ]
  • [ 91586-87-7 ]
  • [ 25163-98-8 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 22, p. 4133 - 4138
  • 12
  • [ 1466-83-7 ]
  • [ 108-24-7 ]
  • [ 25163-98-8 ]
Reference: [1] Chem. Penicillin, <Princeton 1949>, S. 688, 775,
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