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[ CAS No. 6042-32-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6042-32-6
Chemical Structure| 6042-32-6
Structure of 6042-32-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6042-32-6 ]

CAS No. :6042-32-6 MDL No. :MFCD00036746
Formula : C26H44NNaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 505.69 Pubchem ID :-
Synonyms :
Taurolithocholic Acid (sodium salt);TLCA;Sodium taurolithocholate;NSC 681057

Calculated chemistry of [ 6042-32-6 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.96
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 132.82
TPSA : 112.08 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) : -7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : -7.97
Log Po/w (XLOGP3) : 3.06
Log Po/w (WLOGP) : 5.51
Log Po/w (MLOGP) : 3.66
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 1.49

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.38
Solubility : 0.0211 mg/ml ; 0.0000416 mol/l
Class : Moderately soluble
Log S (Ali) : -5.08
Solubility : 0.00421 mg/ml ; 0.00000831 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.63
Solubility : 0.0118 mg/ml ; 0.0000232 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.74

Safety of [ 6042-32-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:
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