(S)-3-Amino-4-(naphthalen-1-yl)butanoic acid hydrochloride

Introduction

CAS No. :	331846-99-2	MDL No. :	MFCD01861033
Formula :	C14H16ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AZXBBARHJITLTI-YDALLXLXSA-N
M.W :	265.74	Pubchem ID :	2761617
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.21
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.78
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) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	1.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.42 mg/ml ; 0.00536 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	3.13 mg/ml ; 0.0118 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0296 mg/ml ; 0.000111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.93

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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