(S)-Methyl 2-amino-5-(3-nitroguanidino)pentanoate hydrochloride

Introduction

CAS No. :	51298-62-5	MDL No. :	MFCD00039052
Formula :	C7H16ClN5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QBNXAGZYLSRPJK-JEDNCBNOSA-N
M.W :	269.69	Pubchem ID :	135193
Synonyms :	NG-Nitroarginine methyl ester hydrochloride;L-NAME (hydrochloride);H-Arg(NO2)-OMe.HCl;51298-62-5;N(G)-Nitro-L-arginine methyl ester;L-NG-Nitroarginine methyl ester;N-Nitro-L-arginine methylester;NG-Nitroarginine methyl ester;L-NAME HCl	Chemical Name :	(S)-Methyl 2-amino-5-(3-nitroguanidino)pentanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	64.02
TPSA :	146.05 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) :	-7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.15
Log Po/w (WLOGP) :	-0.63
Log Po/w (MLOGP) :	-0.67
Log Po/w (SILICOS-IT) :	-3.04
Consensus Log Po/w :	-0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	26.2 mg/ml ; 0.0972 mol/l
Class :	Very soluble
Log S (Ali) :	-2.77
Solubility :	0.454 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	96.6 mg/ml ; 0.358 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	5.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.01

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P501-P261-P270-P240-P210-P241-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312	UN#:	1325
Hazard Statements:	H302+H312+H332-H315-H319-H228	Packing Group:	Ⅲ
GHS Pictogram:

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