(R)-2-Amino-2-(naphthalen-1-yl)acetic acid hydrochloride

Introduction

CAS No. :	1192350-47-2	MDL No. :	MFCD30749197
Formula :	C12H12ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GVSANNROGBIDFD-RFVHGSKJSA-N
M.W :	237.68	Pubchem ID :	14103683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.17
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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	-0.17
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.86
Solubility :	3.25 mg/ml ; 0.0137 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	13.5 mg/ml ; 0.057 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.172 mg/ml ; 0.000723 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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

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