4-(Piperidin-4-yloxy)pyridine dihydrochloride

Introduction

CAS No. :	308386-36-9	MDL No. :	MFCD03840121
Formula :	C10H16Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NCBQKBGLOIQMLC-UHFFFAOYSA-N
M.W :	251.15	Pubchem ID :	17749787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.49
TPSA :	34.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.171 mg/ml ; 0.00068 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.306 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.268 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.5

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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