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[ CAS No. 198470-85-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 198470-85-8
Chemical Structure| 198470-85-8
Structure of 198470-85-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 198470-85-8 ]

CAS No. :198470-85-8 MDL No. :MFCD04972608
Formula : C19H17N2NaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :HQPVVKXJNZEAFW-UHFFFAOYSA-M
M.W : 392.40 Pubchem ID :15895902
Synonyms :
SC 69124A;Parecoxib (sodium salt);SC-69124 Sodium

Calculated chemistry of [ 198470-85-8 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.16
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.61
TPSA : 85.62 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.38
Log Po/w (XLOGP3) : 3.27
Log Po/w (WLOGP) : 5.4
Log Po/w (MLOGP) : 2.56
Log Po/w (SILICOS-IT) : 3.24
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.4
Solubility : 0.0155 mg/ml ; 0.0000395 mol/l
Class : Moderately soluble
Log S (Ali) : -4.74
Solubility : 0.0071 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.32
Solubility : 0.0000187 mg/ml ; 0.0000000475 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.4

Safety of [ 198470-85-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P201-P202-P280-P308+P313-P405-P501 UN#:N/A
Hazard Statements:H361 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
Historical Records

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Reason: Free-salt