2,2'-Oxybis(ethylamine) dihydrochloride

Introduction

CAS No. :	60792-79-2	MDL No. :	MFCD00012891
Formula :	C4H14Cl2N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTCUXFVANABSPX-UHFFFAOYSA-N
M.W :	177.07	Pubchem ID :	2829023
Synonyms :		Chemical Name :	2,2'-Oxybis(ethylamine) dihydrochloride

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.77
TPSA :	61.27 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 :	No
Log Kp (skin permeation) :	-7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.2
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.81
Consensus Log Po/w :	-0.15

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.55
Solubility :	50.2 mg/ml ; 0.283 mol/l
Class :	Very soluble
Log S (Ali) :	-0.63
Solubility :	41.5 mg/ml ; 0.234 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	62.8 mg/ml ; 0.355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.43

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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