4-(2,2-Diethoxyethyl)morpholine

Introduction

CAS No. :	3616-59-9	MDL No. :	MFCD00034483
Formula :	C10H21NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SZCDHXBTGQLOBZ-UHFFFAOYSA-N
M.W :	203.28	Pubchem ID :	248492
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.14
TPSA :	30.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.35
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	19.7 mg/ml ; 0.097 mol/l
Class :	Very soluble
Log S (Ali) :	-0.71
Solubility :	39.7 mg/ml ; 0.195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.59
Solubility :	5.23 mg/ml ; 0.0257 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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

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