2-Chloro-1,1-diethoxyethane

Introduction

CAS No. :	621-62-5	MDL No. :	MFCD00000949
Formula :	C6H13ClO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVXJWSYBABKZMD-UHFFFAOYSA-N
M.W :	152.62	Pubchem ID :	12128
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.92
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.52
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.35
Solubility :	6.8 mg/ml ; 0.0446 mol/l
Class :	Very soluble
Log S (Ali) :	-1.41
Solubility :	5.9 mg/ml ; 0.0387 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.54 mg/ml ; 0.0101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Danger	Class:	3
Precautionary Statements:	P305+P351+P338	UN#:	1993
Hazard Statements:	H225-H302	Packing Group:	Ⅲ
GHS Pictogram:

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