(R)-Methyl 2,6-diaminohexanoate dihydrochloride

Introduction

CAS No. :	67396-08-1	MDL No. :	MFCD08275416
Formula :	C7H18Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SXZCBVCQHOJXDR-QYCVXMPOSA-N
M.W :	233.14	Pubchem ID :	44629856
Synonyms :		Chemical Name :	(R)-Methyl 2,6-diaminohexanoate dihydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.39
TPSA :	78.34 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.55
Log Po/w (SILICOS-IT) :	-0.18
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.5
Solubility :	7.36 mg/ml ; 0.0316 mol/l
Class :	Very soluble
Log S (Ali) :	-2.2
Solubility :	1.46 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	29.7 mg/ml ; 0.127 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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