Piperidin-1-yl(quinoxalin-6-yl)methanone

Introduction

CAS No. :	154235-83-3	MDL No. :
Formula :	C14H15N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ANDGGVOPIJEHOF-UHFFFAOYSA-N
M.W :	241.29	Pubchem ID :	148184
Synonyms :	BDP 12;Ampalex;brand name: Ampalex.;Benzoyl-Piperidine-12;SPD 420;Ampakine CX 516	Chemical Name :	Piperidin-1-yl(quinoxalin-6-yl)methanone

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.66
TPSA :	46.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.377 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.798 mg/ml ; 0.00331 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.01
Solubility :	0.0237 mg/ml ; 0.0000982 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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