4-(2,2-Dimethoxyethyl)morpholine

Introduction

CAS No. :	22633-57-4	MDL No. :	MFCD21727937
Formula :	C8H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSLNTJSQFVSWIW-UHFFFAOYSA-N
M.W :	175.23	Pubchem ID :	66221024
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.52
TPSA :	30.93 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	-0.24
Log Po/w (WLOGP) :	-0.44
Log Po/w (MLOGP) :	-0.42
Log Po/w (SILICOS-IT) :	0.65
Consensus Log Po/w :	0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.51
Solubility :	54.0 mg/ml ; 0.308 mol/l
Class :	Very soluble
Log S (Ali) :	0.05
Solubility :	196.0 mg/ml ; 1.12 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	29.7 mg/ml ; 0.169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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