N-Acetylethanolamine

Introduction

CAS No. :	142-26-7	MDL No. :	MFCD00002836
Formula :	C4H9NO2	Boiling Point :	-
Linear Structure Formula :	HOC2H4NHCOCH3	InChI Key :	PVCJKHHOXFKFRP-UHFFFAOYSA-N
M.W :	103.11	Pubchem ID :	8880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.51
TPSA :	49.33 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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	-1.14
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.44
Solubility :	282.0 mg/ml ; 2.73 mol/l
Class :	Highly soluble
Log S (Ali) :	0.6
Solubility :	407.0 mg/ml ; 3.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.43
Solubility :	38.5 mg/ml ; 0.373 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P310-P332+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H318-H335	Packing Group:	N/A
GHS Pictogram:

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