H-Arg(NO2)-OH

Introduction

CAS No. :	2149-70-4	MDL No. :	MFCD00007033
Formula :	C6H13N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRAUNPAHJZDYCK-BYPYZUCNSA-N
M.W :	219.20	Pubchem ID :	440005
Synonyms :	L-NNA;L-NG-Nitroarginine;NNitroLarginine;NitroLarginine;NSC 53662;NOLA;NGNitroarginine;LNOARG;NGnitroLArginine LNGNitroarginine;(+)NGNitroarginine;N5(nitroamidino)LOrnithine;Nitroarginine;NG-nitro-L-Arginine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	52.73
TPSA :	157.05 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.28
Log Po/w (XLOGP3) :	-3.64
Log Po/w (WLOGP) :	-1.52
Log Po/w (MLOGP) :	-3.57
Log Po/w (SILICOS-IT) :	-3.52
Consensus Log Po/w :	-2.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.62
Solubility :	9180.0 mg/ml ; 41.9 mol/l
Class :	Highly soluble
Log S (Ali) :	0.93
Solubility :	1860.0 mg/ml ; 8.47 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.26
Solubility :	396.0 mg/ml ; 1.81 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.87

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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