(S)-2,6-Diaminohexanamide dihydrochloride

Introduction

CAS No. :	51127-08-3	MDL No. :	MFCD00058287
Formula :	C6H17Cl2N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AIYVJLPYZQDCKV-XRIGFGBMSA-N
M.W :	218.13	Pubchem ID :	20760365
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.21
TPSA :	95.13 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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.18
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	-0.96
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	23.1 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	4.01 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.4
Solubility :	87.4 mg/ml ; 0.401 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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