(S)-2,6-Diaminohexanoic acid (S)-2-aminopentanedioic acid salt

Introduction

CAS No. :	5408-52-6	MDL No. :	MFCD00038974
Formula :	C11H23N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HOMROMWVNDUGRI-RVZXSAGBSA-N
M.W :	293.32	Pubchem ID :	79415
Synonyms :		Chemical Name :	(S)-2,6-Diaminohexanoic acid (S)-2-aminopentanedioic acid salt

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.73
Num. rotatable bonds :	9
Num. H-bond acceptors :	9.0
Num. H-bond donors :	6.0
Molar Refractivity :	70.54
TPSA :	189.96 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-14.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.28
Log Po/w (XLOGP3) :	-9.2
Log Po/w (WLOGP) :	-1.21
Log Po/w (MLOGP) :	-5.88
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	-3.34

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	4.73
Solubility :	15800000.0 mg/ml ; 53900.0 mol/l
Class :	Highly soluble
Log S (Ali) :	6.01
Solubility :	298000000.0 mg/ml ; 1020000.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	193.0 mg/ml ; 0.658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.03

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

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