Lithium dodecyl sulfate

Introduction

CAS No. :	2044-56-6	MDL No. :	MFCD00007467
Formula :	C12H25LiO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YFVGRULMIQXYNE-UHFFFAOYSA-M
M.W :	272.33	Pubchem ID :	2735071
Synonyms :		Chemical Name :	Lithium dodecyl sulfate

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.57
TPSA :	74.81 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) :	-4.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.75
Log Po/w (XLOGP3) :	4.74
Log Po/w (WLOGP) :	4.46
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0516 mg/ml ; 0.000189 mol/l
Class :	Soluble
Log S (Ali) :	-6.04
Solubility :	0.000248 mg/ml ; 0.00000091 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.042 mg/ml ; 0.000154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.17

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P210-P273-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	1325
Hazard Statements:	H228-H302-H315-H318-H335-H412	Packing Group:	Ⅱ
GHS Pictogram:

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