2-(4-Fluorophenoxy)ethylamine

Introduction

CAS No. :	6096-89-5	MDL No. :	MFCD00235183
Formula :	C8H10FNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTMIRIIZZGJJBK-UHFFFAOYSA-N
M.W :	155.17	Pubchem ID :	3135849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.41
TPSA :	35.25 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) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.64
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.77
Solubility :	2.64 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	4.4 mg/ml ; 0.0284 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.218 mg/ml ; 0.00141 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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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