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[ CAS No. 123663-49-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 123663-49-0
Chemical Structure| 123663-49-0
Structure of 123663-49-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 123663-49-0 ]

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Product Details of [ 123663-49-0 ]

CAS No. :123663-49-0 MDL No. :MFCD00882374
Formula : C17H14N2O6S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ANMATWQYLIFGOK-UHFFFAOYSA-N
M.W : 374.37 Pubchem ID :124246
Synonyms :
T 614
Chemical Name :N-(7-(Methylsulfonamido)-4-oxo-6-phenoxy-4H-chromen-3-yl)formamide

Calculated chemistry of [ 123663-49-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 97.16
TPSA : 123.09 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.44
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.279 mg/ml ; 0.000745 mol/l
Class : Soluble
Log S (Ali) : -3.63
Solubility : 0.0877 mg/ml ; 0.000234 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.18
Solubility : 0.00025 mg/ml ; 0.000000667 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 123663-49-0 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P202-P201-P280-P308+P313-P405 UN#:
Hazard Statements:H361 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 123663-49-0 ]

* 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 [ 123663-49-0 ]
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