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[ CAS No. 202409-33-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 202409-33-4
Chemical Structure| 202409-33-4
Structure of 202409-33-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 202409-33-4 ]

CAS No. :202409-33-4 MDL No. :MFCD06797512
Formula : C18H15ClN2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :MNJVRJDLRVPLFE-UHFFFAOYSA-N
M.W : 358.84 Pubchem ID :123619
Synonyms :
MK-0663;L-791456;Etoricoxib, Arcoxia, L-791456, MK 0663, MK-0663;Nucoxia;Algix;Tauxib;MK-663;Arcoxia
Chemical Name :5-Chloro-6'-methyl-3-(4-(methylsulfonyl)phenyl)-2,3'-bipyridine

Calculated chemistry of [ 202409-33-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.11
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 95.97
TPSA : 68.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 3.34
Log Po/w (WLOGP) : 5.26
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 4.41
Consensus Log Po/w : 3.65

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.53
Solubility : 0.0107 mg/ml ; 0.0000298 mol/l
Class : Moderately soluble
Log S (Ali) : -4.45
Solubility : 0.0127 mg/ml ; 0.0000354 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.96
Solubility : 0.00000397 mg/ml ; 0.0000000111 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 202409-33-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P262-P270-P280-P302+P352+P310 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 202409-33-4 ]

* 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 [ 202409-33-4 ]
  • Downstream synthetic route of [ 202409-33-4 ]

[ 202409-33-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 202409-33-4 ]
  • [ 325855-74-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2001, vol. 11, # 8, p. 1059 - 1062
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