2-(Pyridin-3-yloxy)ethanamine

Introduction

CAS No. :	310880-25-2	MDL No. :	MFCD12192564
Formula :	C7H10N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WKMLARMIRUVDDF-UHFFFAOYSA-N
M.W :	138.17	Pubchem ID :	9793793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.24
TPSA :	48.14 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) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	0.13
Log Po/w (WLOGP) :	0.42
Log Po/w (MLOGP) :	-0.39
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	13.1 mg/ml ; 0.0945 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	27.8 mg/ml ; 0.201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.898 mg/ml ; 0.0065 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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