Boc-Tyr(Boc)-OH

Introduction

CAS No. :	20866-48-2	MDL No. :	MFCD00038856
Formula :	C19H27NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRYIHKCPPKHOPJ-AWEZNQCLSA-N
M.W :	381.42	Pubchem ID :	7010630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	11
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	98.77
TPSA :	111.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0196 mg/ml ; 0.0000514 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.24
Solubility :	0.000218 mg/ml ; 0.00000057 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0674 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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