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[ CAS No. 63610-08-2 ] {[proInfo.proName]}

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Chemical Structure| 63610-08-2
Chemical Structure| 63610-08-2
Structure of 63610-08-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 63610-08-2 ]

CAS No. :63610-08-2 MDL No. :MFCD00572250
Formula : C18H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :AYDXAULLCROVIT-UHFFFAOYSA-N
M.W : 295.33 Pubchem ID :107641
Synonyms :
Ibustrin;K 3920
Chemical Name :2-(4-(1-Oxoisoindolin-2-yl)phenyl)butanoic acid

Calculated chemistry of [ 63610-08-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 87.7
TPSA : 57.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 3.13
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0487 mg/ml ; 0.000165 mol/l
Class : Soluble
Log S (Ali) : -4.01
Solubility : 0.0289 mg/ml ; 0.0000979 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.9
Solubility : 0.00375 mg/ml ; 0.0000127 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.45

Safety of [ 63610-08-2 ]

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 [ 63610-08-2 ]

* 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 [ 63610-08-2 ]
  • Downstream synthetic route of [ 63610-08-2 ]

[ 63610-08-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 36691-02-8 ]
  • [ 63610-08-2 ]
Reference: [1] Patent: KR101778331, 2017, B1, . Location in patent: Paragraph 0034; 0070; 0071
  • 2
  • [ 57960-76-6 ]
  • [ 63610-08-2 ]
Reference: [1] Patent: KR101778331, 2017, B1,
  • 3
  • [ 5438-70-0 ]
  • [ 63610-08-2 ]
Reference: [1] Patent: KR101778331, 2017, B1,
  • 4
  • [ 100-39-0 ]
  • [ 63610-08-2 ]
Reference: [1] Patent: KR101778331, 2017, B1,
  • 5
  • [ 36691-01-7 ]
  • [ 63610-08-2 ]
Reference: [1] Patent: KR101778331, 2017, B1,
  • 6
  • [ 2826-24-6 ]
  • [ 63610-08-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 39, p. 12661 - 12665[2] Angew. Chem., 2018, vol. 130, p. 12843 - 12847,5
  • 7
  • [ 7463-53-8 ]
  • [ 63610-08-2 ]
Reference: [1] Patent: CN106631974, 2017, A,
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