(S)-2-Amino-5-((bis(methylamino)methylene)amino)pentanoic acid

Introduction

CAS No. :	30344-00-4	MDL No. :
Formula :	C8H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HVPFXCBJHIIJGS-LURJTMIESA-N
M.W :	202.25	Pubchem ID :	169148
Synonyms :	Symmetric dimethylarginine;NG,NG'-Dimethyl-L-arginine	Chemical Name :	(S)-2-Amino-5-((bis(methylamino)methylene)amino)pentanoic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	54.34
TPSA :	99.74 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) :	-9.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-3.39
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-2.52
Log Po/w (SILICOS-IT) :	-0.61
Consensus Log Po/w :	-1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.5
Solubility :	6450.0 mg/ml ; 31.9 mol/l
Class :	Highly soluble
Log S (Ali) :	1.87
Solubility :	15100.0 mg/ml ; 74.5 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.14
Solubility :	14.8 mg/ml ; 0.0733 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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

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