H-Tyr(3-NO2)-OH

Introduction

CAS No. :	621-44-3	MDL No. :	MFCD00007123
Formula :	C9H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBTSQILOGYXGMD-LURJTMIESA-N
M.W :	226.19	Pubchem ID :	65124
Synonyms :	Nitrotyrosine;3-NT;NT;MNT;N-Tyr	Chemical Name :	H-Tyr(3-NO2)-OH

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	56.35
TPSA :	129.37 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	-2.0
Log Po/w (WLOGP) :	0.25
Log Po/w (MLOGP) :	-2.67
Log Po/w (SILICOS-IT) :	-1.69
Consensus Log Po/w :	-1.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	228.0 mg/ml ; 1.01 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.19
Solubility :	145.0 mg/ml ; 0.642 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.68
Solubility :	47.4 mg/ml ; 0.209 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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