2-(Pyridin-4-yl)morpholine

Introduction

CAS No. :	1018656-57-9	MDL No. :	MFCD10035256
Formula :	C9H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GFTUMNQJJFHZIQ-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	21750497
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	49.31
TPSA :	34.15 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-0.01
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	10.7 mg/ml ; 0.065 mol/l
Class :	Very soluble
Log S (Ali) :	-0.31
Solubility :	80.5 mg/ml ; 0.49 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.338 mg/ml ; 0.00206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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