(S)-2-Amino-5-(3,3-dimethylguanidino)pentanoic acid

Introduction

CAS No. :	30315-93-6	MDL No. :	MFCD00038406
Formula :	C8H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDGMGEXADBMOMJ-LURJTMIESA-N
M.W :	202.25	Pubchem ID :	123831
Synonyms :	NG,NG-Dimethylarginine;ADMA;NG,NG-dimethyl-L-Arginine	Chemical Name :	(S)-2-Amino-5-(3,3-dimethylguanidino)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 :	102.44 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) :	-10.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-3.62
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	-2.52
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-1.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.65
Solubility :	9010.0 mg/ml ; 44.5 mol/l
Class :	Highly soluble
Log S (Ali) :	2.05
Solubility :	22900.0 mg/ml ; 113.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	77.1 mg/ml ; 0.381 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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