2,2-Diethoxyethanamine

Introduction

CAS No. :	645-36-3	MDL No. :	MFCD00008136
Formula :	C6H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HJKLEAOXCZIMPI-UHFFFAOYSA-N
M.W :	133.19	Pubchem ID :	69524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.83
TPSA :	44.48 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.34
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.16
Consensus Log Po/w :	0.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.27
Solubility :	72.1 mg/ml ; 0.541 mol/l
Class :	Very soluble
Log S (Ali) :	-0.37
Solubility :	56.7 mg/ml ; 0.425 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.0
Solubility :	13.2 mg/ml ; 0.0989 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1989
Hazard Statements:	H225-H315-H319-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