(S)-2-Amino-5-guanidinopentanoic acid

Introduction

CAS No. :	74-79-3	MDL No. :	MFCD00002635
Formula :	C6H14N4O2	Boiling Point :	-
Linear Structure Formula :	H2NCH(CH2CH2CH2NHC(NH)NH2)COOH	InChI Key :	-
M.W :	174.20	Pubchem ID :	-
Synonyms :	(S)-(+)-Arginine	Chemical Name :	(S)-2-Amino-5-guanidinopentanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	5.0
Molar Refractivity :	44.53
TPSA :	125.22 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) :	-10.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.31
Log Po/w (XLOGP3) :	-4.2
Log Po/w (WLOGP) :	-1.34
Log Po/w (MLOGP) :	-3.21
Log Po/w (SILICOS-IT) :	-1.61
Consensus Log Po/w :	-2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	2.12
Solubility :	23100.0 mg/ml ; 132.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.18
Solubility :	26200.0 mg/ml ; 150.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.06
Solubility :	200.0 mg/ml ; 1.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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