Boc-Tyr-OH

Introduction

CAS No. :	3978-80-1	MDL No. :	MFCD00037179
Formula :	C14H19NO5	Boiling Point :	-
Linear Structure Formula :	HOC6H4CH2CH(NHCO2C(CH3)3)CO2H	InChI Key :	-
M.W :	281.30	Pubchem ID :	-
Synonyms :	(S)-2-((tert-Butoxycarbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	73.37
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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.25 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-4.38
Solubility :	0.0118 mg/ml ; 0.000042 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.71 mg/ml ; 0.00252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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