(R)-2-(((Benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid

Introduction

CAS No. :	64205-12-5	MDL No. :	MFCD00063031
Formula :	C17H17NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCRMUCXATQAAMN-OAHLLOKOSA-N
M.W :	315.32	Pubchem ID :	736160
Synonyms :	Z-D-tyrosine	Chemical Name :	(R)-2-(((Benzyloxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	83.39
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) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.74
Solubility :	0.578 mg/ml ; 0.00183 mol/l
Class :	Soluble
Log S (Ali) :	-3.35
Solubility :	0.141 mg/ml ; 0.000448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.29
Solubility :	0.016 mg/ml ; 0.0000508 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.88

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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