H-D-Tyr(tBu)-OH

Introduction

CAS No. :	186698-58-8	MDL No. :	MFCD00077112
Formula :	C13H19NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SNZIFNXFAFKRKT-LLVKDONJSA-N
M.W :	237.29	Pubchem ID :	7408225
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.45
TPSA :	72.55 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) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	1.82
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	16.9 mg/ml ; 0.0711 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	28.6 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.357 mg/ml ; 0.0015 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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