2,2'-Oxydiethanamine

Introduction

CAS No. :	2752-17-2	MDL No. :	MFCD00466591
Formula :	C4H12N2O	Boiling Point :	-
Linear Structure Formula :	NH2C2H4OC2H4NH2	InChI Key :	GXVUZYLYWKWJIM-UHFFFAOYSA-N
M.W :	104.15	Pubchem ID :	75982
Synonyms :	Amino-PEG1-amine	Chemical Name :	2,2'-Oxydiethanamine

Physicochemical Properties

Num. heavy atoms :	7
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 :	27.84
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) :	-8.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-1.08
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	-0.81
Consensus Log Po/w :	-0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.91
Solubility :	851.0 mg/ml ; 8.17 mol/l
Class :	Highly soluble
Log S (Ali) :	1.03
Solubility :	1120.0 mg/ml ; 10.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	37.0 mg/ml ; 0.355 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.22

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2735
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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