(S)-2-((tert-Butoxycarbonyl)amino)-3-(naphthalen-1-yl)propanoic acid

Introduction

CAS No. :	55447-00-2	MDL No. :	MFCD00085377
Formula :	C18H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHHIGWRTNILXLL-HNNXBMFYSA-N
M.W :	315.36	Pubchem ID :	7021841
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-3-(naphthalen-1-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.33
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.85
TPSA :	75.63 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	3.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0294 mg/ml ; 0.0000933 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.05
Solubility :	0.0028 mg/ml ; 0.00000888 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.83
Solubility :	0.00463 mg/ml ; 0.0000147 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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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