2-(2,4-Diaminophenoxy)ethanol dihydrochloride

Introduction

CAS No. :	66422-95-5	MDL No. :	MFCD00035494
Formula :	C8H14Cl2N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VXYWXJXCQSDNHX-UHFFFAOYSA-N
M.W :	241.12	Pubchem ID :	47932
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.64
TPSA :	81.5 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.84
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.0 mg/ml ; 0.00417 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.393 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	5.42 mg/ml ; 0.0225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

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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