(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-hydroxyphenyl)acetic acid

Introduction

CAS No. :	69651-48-5	MDL No. :	MFCD01860630
Formula :	C13H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LRWJRIFKJPPAPM-JTQLQIEISA-N
M.W :	267.28	Pubchem ID :	11300124
Synonyms :		Chemical Name :	(S)-2-((tert-Butoxycarbonyl)amino)-2-(4-hydroxyphenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	68.56
TPSA :	95.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	1.16
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.832 mg/ml ; 0.00311 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0856 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.2
Solubility :	1.7 mg/ml ; 0.00635 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.55

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

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