4-(2-Chloroacetyl)morpholine

Introduction

CAS No. :	1440-61-5	MDL No. :	MFCD00721939
Formula :	C6H10ClNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YMQRPXBBBOXHNZ-UHFFFAOYSA-N
M.W :	163.60	Pubchem ID :	74040
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.73
TPSA :	29.54 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) :	-7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	-0.05
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	74.0 mg/ml ; 0.453 mol/l
Class :	Very soluble
Log S (Ali) :	0.45
Solubility :	462.0 mg/ml ; 2.83 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.03
Solubility :	15.4 mg/ml ; 0.0942 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	3265
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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