2-((4-Amino-3-methylphenyl)(ethyl)amino)ethanol sulfate

Introduction

CAS No. :	25646-77-9	MDL No. :	MFCD00035563
Formula :	C11H20N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVEYRUKUJCHJSR-UHFFFAOYSA-N
M.W :	292.35	Pubchem ID :	91579
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	75.02
TPSA :	132.47 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) :	-8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.21
Log Po/w (XLOGP3) :	0.03
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	6.68 mg/ml ; 0.0228 mol/l
Class :	Very soluble
Log S (Ali) :	-2.36
Solubility :	1.26 mg/ml ; 0.00432 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.472 mg/ml ; 0.00161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.83

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P273-P280-P301+P310-P501	UN#:	2811
Hazard Statements:	H301-H317-H373-H410	Packing Group:	Ⅱ
GHS Pictogram:

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