Alternatived Products of [ 6042-32-6 ]
Product Details of [ 6042-32-6 ]
CAS No. : 6042-32-6
MDL No. : MFCD00036746
Formula :
C26 H44 NNaO5 S
Boiling Point :
-
Linear Structure Formula : -
InChI Key : -
M.W :
505.69
Pubchem ID : -
Synonyms :
Taurolithocholic Acid (sodium salt);TLCA;Sodium taurolithocholate;NSC 681057
Chemical Name : 2-((R)-4-((3R,5R,8R,9S,10S,13R,14S,17R)-3-Hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)ethanesulfonic acid, sodium salt
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