N,N-Dimethyl-2-(3,4,5-trifluorophenoxy)ethanamine

Introduction

CAS No. :	1708924-46-2	MDL No. :	MFCD28506167
Formula :	C10H12F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQDJMCVRMLEGFP-UHFFFAOYSA-N
M.W :	219.20	Pubchem ID :	91754431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.12
TPSA :	12.47 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.7
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.507 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.13
Solubility :	1.64 mg/ml ; 0.00746 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0274 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P403+P235	UN#:	1993
Hazard Statements:	H225	Packing Group:	Ⅲ
GHS Pictogram:

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