2-Methoxyethyl chloride

Introduction

CAS No. :	627-42-9	MDL No. :	MFCD00000972
Formula :	C3H7ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTIGGAHUZJWQMD-UHFFFAOYSA-N
M.W :	94.54	Pubchem ID :	12316
Synonyms :

Physicochemical Properties

Num. heavy atoms :	5
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	22.42
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	18.2 mg/ml ; 0.192 mol/l
Class :	Very soluble
Log S (Ali) :	-0.44
Solubility :	34.3 mg/ml ; 0.363 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.34
Solubility :	4.28 mg/ml ; 0.0453 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P280	UN#:	3271
Hazard Statements:	H225-H302+H312+H332	Packing Group:	Ⅱ
GHS Pictogram:

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