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[ CAS No. 68302-57-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 68302-57-8
Chemical Structure| 68302-57-8
Structure of 68302-57-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 68302-57-8 ]

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Product Details of [ 68302-57-8 ]

CAS No. :68302-57-8 MDL No. :MFCD00864790
Formula : C16H14N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :SGRYPYWGNKJSDL-UHFFFAOYSA-N
M.W : 298.29 Pubchem ID :2161
Synonyms :
AA673; Amoxanox; CHX-3673; Elics
Chemical Name :2-Amino-7-isopropyl-5-oxo-5H-chromeno[2,3-b]pyridine-3-carboxylic acid

Calculated chemistry of [ 68302-57-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.19
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 83.73
TPSA : 106.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 0.7
Log Po/w (SILICOS-IT) : 2.64
Consensus Log Po/w : 2.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.97
Solubility : 0.0321 mg/ml ; 0.000107 mol/l
Class : Soluble
Log S (Ali) : -4.98
Solubility : 0.00311 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.74
Solubility : 0.0054 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.91

Safety of [ 68302-57-8 ]

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

Application In Synthesis of [ 68302-57-8 ]

* 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 [ 68302-57-8 ]
  • Downstream synthetic route of [ 68302-57-8 ]

[ 68302-57-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 68302-57-8 ]
  • [ 68301-99-5 ]
Reference: [1] Molecular Pharmacology, 2018, vol. 94, # 4, p. 1210 - 1219
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