1041055-24-6 (S)-2,6-Diaminohexan-1-ol dihydrochloride

Introduction

CAS No. :	1041055-24-6	MDL No. :	MFCD28401050
Formula :	C6H18Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JWJMQDACZPRYJA-ILKKLZGPSA-N
M.W :	205.13	Pubchem ID :	24906087
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.46
TPSA :	72.27 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 :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	1.04
Log Po/w (MLOGP) :	0.41
Log Po/w (SILICOS-IT) :	-0.37
Consensus Log Po/w :	0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	19.0 mg/ml ; 0.0925 mol/l
Class :	Very soluble
Log S (Ali) :	-1.48
Solubility :	6.73 mg/ml ; 0.0328 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	48.6 mg/ml ; 0.237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

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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