2,2-Diethoxy-N,N-dimethylethanamine

Introduction

CAS No. :	3616-56-6	MDL No. :	MFCD00009232
Formula :	C8H19NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SSFAUOAQOOISRQ-UHFFFAOYSA-N
M.W :	161.24	Pubchem ID :	77163
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.64
TPSA :	21.7 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	0.87
Log Po/w (WLOGP) :	0.95
Log Po/w (MLOGP) :	0.82
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.99
Solubility :	16.4 mg/ml ; 0.102 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	19.9 mg/ml ; 0.123 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.5
Solubility :	5.12 mg/ml ; 0.0318 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.26

Signal Word:	Danger	Class:	3
Precautionary Statements:	P261-P305+P351+P338	UN#:	1993
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