Sodium 2-((2-(stearoyloxy)propanoyl)oxy)propanoate

Introduction

CAS No. :	25383-99-7	MDL No. :	MFCD00152806
Formula :	C24H43NaO6	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ODFAPIRLUPAQCQ-UHFFFAOYSA-M
M.W :	450.58	Pubchem ID :	23671849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	22
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.88
TPSA :	92.73 Ų

Pharmacokinetics

GI absorption :	High
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) :	-2.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-7.94
Log Po/w (XLOGP3) :	8.84
Log Po/w (WLOGP) :	4.86
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	6.76
Consensus Log Po/w :	3.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.75
Solubility :	0.00008 mg/ml ; 0.000000177 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.67
Solubility :	0.0000000096 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.26
Solubility :	0.000245 mg/ml ; 0.000000545 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.82

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

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