N,N-Dimethyl-2-(perfluorophenoxy)ethanamine

Introduction

CAS No. :	2044704-44-9	MDL No. :	MFCD30478399
Formula :	C10H10F5NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBONATRDQBOWML-UHFFFAOYSA-N
M.W :	255.19	Pubchem ID :	122198509
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.04
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	3.88
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.286 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.18 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.46
Solubility :	0.00887 mg/ml ; 0.0000348 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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