83881-47-4|Methyl 2-(2-chloroethoxy)acetate

Introduction

CAS No. :	83881-47-4	MDL No. :	MFCD09030969
Formula :	C5H9ClO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RDFIZBYHUOHTQI-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	15337474
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.32
TPSA :	35.53 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	0.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	22.7 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	18.8 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.51
Solubility :	4.7 mg/ml ; 0.0308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P501-P270-P264-P280-P362+P364-P332+P313-P301+P310+P330-P302+P352+P312-P305+P351+P338+P310-P405	UN#:	2922
Hazard Statements:	H301-H312-H316-H318	Packing Group:	Ⅲ
GHS Pictogram:

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