2-(2-Chloroethoxy)ethanol

Introduction

CAS No. :	628-89-7	MDL No. :	MFCD00002870
Formula :	C4H9ClO2	Boiling Point :	-
Linear Structure Formula :	ClCH2(C2H4O)CH2OH	InChI Key :	LECMBPWEOVZHKN-UHFFFAOYSA-N
M.W :	124.57	Pubchem ID :	12361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.38
TPSA :	29.46 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	0.23
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.59

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.36
Solubility :	54.3 mg/ml ; 0.436 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	80.3 mg/ml ; 0.645 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	7.22 mg/ml ; 0.0579 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	3334
Hazard Statements:	H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine