2-(4-(Aminomethyl)phenoxy)-N,N-dimethylethanamine

Introduction

CAS No. :	20059-73-8	MDL No. :	MFCD01075231
Formula :	C11H18N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBHPRQNPNGQGCK-UHFFFAOYSA-N
M.W :	194.27	Pubchem ID :	88349
Synonyms :		Chemical Name :	2-(4-(Aminomethyl)phenoxy)-N,N-dimethylethanamine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.92
TPSA :	38.49 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) :	-7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.93
Log Po/w (MLOGP) :	1.24
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	6.93 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (Ali) :	-1.04
Solubility :	17.5 mg/ml ; 0.0903 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.152 mg/ml ; 0.000782 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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