2235-54-3 Ammonium dodecyl sulfate

Introduction

CAS No. :	2235-54-3	MDL No. :	MFCD00050675
Formula :	C12H29NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTBJBAZGXNKLQC-UHFFFAOYSA-N
M.W :	283.43	Pubchem ID :	16700
Synonyms :

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 :	1.0
Molar Refractivity :	75.55
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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	-1.98
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	3.61 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (Ali) :	-2.92
Solubility :	0.343 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.0437 mg/ml ; 0.000154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P273-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362+P364-P501	UN#:	N/A
Hazard Statements:	H315-H319-H412	Packing Group:	N/A
GHS Pictogram:

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