3,3'-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine)

Introduction

CAS No. :	4246-51-9	MDL No. :	MFCD00059850
Formula :	C10H24N2O3	Boiling Point :	-
Linear Structure Formula :	H2N(CH2)3(OCH2CH2)3CH2NH2	InChI Key :	JCEZOHLWDIONSP-UHFFFAOYSA-N
M.W :	220.31	Pubchem ID :	20239
Synonyms :		Chemical Name :	3,3'-((Oxybis(ethane-2,1-diyl))bis(oxy))bis(propan-1-amine)

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.85
TPSA :	79.73 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) :	-8.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	-1.38
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.46
Solubility :	629.0 mg/ml ; 2.85 mol/l
Class :	Highly soluble
Log S (Ali) :	0.21
Solubility :	354.0 mg/ml ; 1.61 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.802 mg/ml ; 0.00364 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P273-P280-P301+P330+P331-P303+P361+P353-P305+P351+P338	UN#:	2735
Hazard Statements:	H314-H290-H412	Packing Group:	Ⅲ
GHS Pictogram:

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