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[ CAS No. 201677-61-4 ] {[proInfo.proName]}

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Chemical Structure| 201677-61-4
Chemical Structure| 201677-61-4
Structure of 201677-61-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 201677-61-4 ]

CAS No. :201677-61-4 MDL No. :MFCD01937969
Formula : C20H29N2NaO11S Boiling Point : No data available
Linear Structure Formula :- InChI Key :PLHREJBSQUSUCW-UHFFFAOYSA-M
M.W : 528.51 Pubchem ID :23663985
Synonyms :
Sivelestat Sodium; ONO-546 Sodium; EI-546 Sodium; LY-544349 Sodium; EI-546 Sodium Tetrahydrate; ONO-546 Sodium Tetrahydrate
Chemical Name :Sodium 2-(2-(4-(pivaloyloxy)phenylsulfonamido)benzamido)acetate tetrahydrate

Calculated chemistry of [ 201677-61-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 10
Num. H-bond acceptors : 11.0
Num. H-bond donors : 6.0
Molar Refractivity : 119.04
TPSA : 187.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : -9.45
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.55
Log Po/w (MLOGP) : -1.38
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : -1.36

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.2 mg/ml ; 0.000378 mol/l
Class : Soluble
Log S (Ali) : -4.65
Solubility : 0.0118 mg/ml ; 0.0000223 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.46
Solubility : 0.00183 mg/ml ; 0.00000347 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.48

Safety of [ 201677-61-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:
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