(2R,5S)-2,5-Diaminohexanedioic acid dihydrochloride

Introduction

CAS No. :	213686-09-0	MDL No. :	MFCD09836085
Formula :	C6H14Cl2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLQCFLWGFNLVME-NDXJVULZSA-N
M.W :	249.09	Pubchem ID :	45789885
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	53.84
TPSA :	126.64 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) :	-11.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-4.64
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-5.14
Log Po/w (SILICOS-IT) :	-1.74
Consensus Log Po/w :	-2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.87
Solubility :	18400.0 mg/ml ; 73.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.6
Solubility :	100000.0 mg/ml ; 402.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.19
Solubility :	3820.0 mg/ml ; 15.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

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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