(R)-3-((tert-Butoxycarbonyl)amino)-4-(naphthalen-1-yl)butanoic acid

Introduction

CAS No. :	190190-49-9	MDL No. :	MFCD01076281
Formula :	C19H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXDXPRAUFACOHG-OAHLLOKOSA-N
M.W :	329.39	Pubchem ID :	7021575
Synonyms :		Chemical Name :	(R)-3-((tert-Butoxycarbonyl)amino)-4-(naphthalen-1-yl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.37
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.66
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.75
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0334 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (Ali) :	-4.98
Solubility :	0.00346 mg/ml ; 0.0000105 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00194 mg/ml ; 0.00000589 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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