2-(2-(Diethylamino)ethoxy)ethanol

Introduction

CAS No. :	140-82-9	MDL No. :	MFCD00020604
Formula :	C8H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VKBVRNHODPFVHK-UHFFFAOYSA-N
M.W :	161.24	Pubchem ID :	67327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.71
TPSA :	32.7 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	0.17
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.48
Solubility :	52.8 mg/ml ; 0.327 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	62.1 mg/ml ; 0.385 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.3 mg/ml ; 0.0267 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H312-H314	Packing Group:	Ⅲ
GHS Pictogram:

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