2-Aminoethanol hydrochloride

Introduction

CAS No. :	2002-24-6	MDL No. :	MFCD00012892
Formula :	C2H8ClNO	Boiling Point :	-
Linear Structure Formula :	H2NC2H4OH·HCl	InChI Key :	PMUNIMVZCACZBB-UHFFFAOYSA-N
M.W :	97.54	Pubchem ID :	74819
Synonyms :	Monoethanolamine hydrochloride	Chemical Name :	2-Aminoethanol hydrochloride

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.56
TPSA :	46.25 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) :	-7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.51
Log Po/w (WLOGP) :	-0.26
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.88
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	85.5 mg/ml ; 0.876 mol/l
Class :	Very soluble
Log S (Ali) :	0.01
Solubility :	99.1 mg/ml ; 1.02 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.42
Solubility :	254.0 mg/ml ; 2.61 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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