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[ CAS No. 6054-98-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6054-98-4
Chemical Structure| 6054-98-4
Structure of 6054-98-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6054-98-4 ]

CAS No. :6054-98-4 MDL No. :MFCD00013300
Formula : C14H8N2Na2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :ZJEFYLVGGFISGT-UHFFFAOYSA-L
M.W : 346.20 Pubchem ID :135413505
Synonyms :
Olsalazine Sodium;Olsalazine (sodium salt);C.I. 14130

Calculated chemistry of [ 6054-98-4 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.14
TPSA : 145.44 Ų

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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : -23.99
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : 1.0
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : -3.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.07
Solubility : 0.0294 mg/ml ; 0.000085 mol/l
Class : Moderately soluble
Log S (Ali) : -5.86
Solubility : 0.000474 mg/ml ; 0.00000137 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.876 mg/ml ; 0.00253 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.29

Safety of [ 6054-98-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
Same Skeleton Products
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Reason: Free-salt