2-Hydroxy-N,N,N-trimethylethanaminium 4-methylbenzenesulfonate

Introduction

CAS No. :	55357-38-5	MDL No. :	MFCD00079051
Formula :	C12H21NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DVGVMQVOCJNXNJ-UHFFFAOYSA-M
M.W :	275.36	Pubchem ID :	10923804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	69.1
TPSA :	85.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.34
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	1.66
Log Po/w (MLOGP) :	-2.39
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.92 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	2.91 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	15.2 mg/ml ; 0.0551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.24

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

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