2-(3,4-Difluorophenoxy)-N,N-dimethylethanamine

Introduction

CAS No. :	1708924-47-3	MDL No. :	MFCD28506168
Formula :	C10H13F2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSMIXUUFZKZBCX-UHFFFAOYSA-N
M.W :	201.21	Pubchem ID :	91754432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.17
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.43
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.67
Solubility :	0.429 mg/ml ; 0.00213 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.931 mg/ml ; 0.00463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.048 mg/ml ; 0.000239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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