3-Amino-3-(4-fluoronaphthalen-1-yl)propanoic acid hydrochloride

Introduction

CAS No. :	1810070-00-8	MDL No. :	MFCD28986163
Formula :	C13H13ClFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UEXQFINGQDQACH-UHFFFAOYSA-N
M.W :	269.70	Pubchem ID :	91844833
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.93
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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	1.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	3.91 mg/ml ; 0.0145 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	23.1 mg/ml ; 0.0856 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0401 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.99

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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