1-(Piperidin-4-yl)propan-1-one

Introduction

CAS No. :	86542-94-1	MDL No. :	MFCD16300763
Formula :	C8H15NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKRIFOGVLOSHNH-UHFFFAOYSA-N
M.W :	141.21	Pubchem ID :	18620952
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.37
TPSA :	29.1 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) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.69
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.86
Solubility :	19.5 mg/ml ; 0.138 mol/l
Class :	Very soluble
Log S (Ali) :	-0.62
Solubility :	34.0 mg/ml ; 0.24 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.8
Solubility :	2.22 mg/ml ; 0.0157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501	UN#:	N/A
Hazard Statements:	H227-H315-H319	Packing Group:	N/A
GHS Pictogram:

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