N-(3-Fluorobenzyl)ethanamine

Introduction

CAS No. :	90389-85-8	MDL No. :	MFCD06655514
Formula :	C9H12FN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QAPAPLIQQTVEJZ-UHFFFAOYSA-N
M.W :	153.20	Pubchem ID :	457578
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.78
TPSA :	12.03 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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	0.715 mg/ml ; 0.00467 mol/l
Class :	Soluble
Log S (Ali) :	-2.0
Solubility :	1.52 mg/ml ; 0.00991 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.91
Solubility :	0.0189 mg/ml ; 0.000124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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