(R)-2-Amino-3-(naphthalen-2-yl)propanoic acid hydrochloride

Introduction

CAS No. :	122745-11-3	MDL No. :	MFCD00038546
Formula :	C13H14ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QXEYSNIVQNSZGX-UTONKHPSSA-N
M.W :	251.71	Pubchem ID :	51358308
Synonyms :		Chemical Name :	(R)-2-Amino-3-(naphthalen-2-yl)propanoic acid hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.97
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) :	-7.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	0.09
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.05
Solubility :	2.26 mg/ml ; 0.00897 mol/l
Class :	Soluble
Log S (Ali) :	-1.56
Solubility :	7.01 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.55
Solubility :	0.0713 mg/ml ; 0.000283 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.8

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

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