1-Pyridin-4-ylpiperidin-4-one

Introduction

CAS No. :	126832-81-3	MDL No. :	MFCD09030756
Formula :	C10H12N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MAXMUBIIZUKOJF-UHFFFAOYSA-N
M.W :	176.22	Pubchem ID :	11332793
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.89
TPSA :	33.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.43
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.73
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.48
Solubility :	5.85 mg/ml ; 0.0332 mol/l
Class :	Very soluble
Log S (Ali) :	-0.69
Solubility :	35.6 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.408 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.23

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

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