(S)-4-(1-Aminoethyl)-2-fluorobenzoic acid hydrochloride

Introduction

CAS No. :	1391358-28-3	MDL No. :	MFCD30067496
Formula :	C9H11ClFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XONSGAXDQPRIKP-JEDNCBNOSA-N
M.W :	219.64	Pubchem ID :	119081526
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.8
TPSA :	63.32 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) :	-8.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.67
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	1.42
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	23.8 mg/ml ; 0.108 mol/l
Class :	Very soluble
Log S (Ali) :	-0.19
Solubility :	143.0 mg/ml ; 0.652 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.64 mg/ml ; 0.00746 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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