39546-32-2|Piperidine-4-carboxamide

Introduction

CAS No. :	39546-32-2	MDL No. :	MFCD00038012
Formula :	C6H12N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DPBWFNDFMCCGGJ-UHFFFAOYSA-N
M.W :	128.17	Pubchem ID :	3772
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.47
TPSA :	55.12 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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.0
Log Po/w (XLOGP3) :	-1.42
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	0.23
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.33
Solubility :	271.0 mg/ml ; 2.12 mol/l
Class :	Highly soluble
Log S (Ali) :	0.76
Solubility :	746.0 mg/ml ; 5.82 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.64
Solubility :	29.4 mg/ml ; 0.229 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.01

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

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